gboolean createMMFile(gchar* filename)
{
FILE* fout = fopen(filename,"w");
if(fout==NULL)
{
return FALSE;
}
fprintf(fout,"Begin Title\n");
fprintf(fout," Atom Types : Ty(Type) Symbol Numero Masse(C12 UMA) Polarisablities(Ang**3) \n");
fprintf(fout," Bond Length : N1-N2 Force(Kcal/mol/A**2) Re\n");
fprintf(fout," Bond Angle : N1-N2-N3 Force(Kcal/mol/rad**2) Angle(Deg) \n");
fprintf(fout," Dihedral : N1-N2-N3-N4 Idiv Pk Phase(Deg) Pn \n");
fprintf(fout," E = Pk/Idiv*(1 + cos(P,*Phi - Phase)\n");
fprintf(fout," Pk = Barrier/2 Kcal/mol\n");
fprintf(fout," Idiv barrier is divised by Idiv\n");
fprintf(fout," Pn = periodicity fo the torional barrier\n");
fprintf(fout," if Pn<0 the tosional potential is \n");
fprintf(fout," assumed to have more than one term\n");
fprintf(fout," if Ni=0 => N is a number for any one Type\n");
fprintf(fout," Improper Dihedral : N1-N2-N3-N4 Idiv Pk Phase(Deg) Pn \n");
fprintf(fout," H-Bond : N1-N2 A(coef. 1/r**12) B(coef. -B/r**10)\n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR ATOM TYPES, MASSE AND POLARISABILITIES\n");
fprintf(fout,"C C 1 12.010 0.616 sp2 C carbonyl group \n");
fprintf(fout,"CA C 2 12.010 0.360 sp2 C pure aromatic (benzene)\n");
fprintf(fout,"CB C 3 12.010 0.360 sp2 aromatic C, 5&6 membered ring junction\n");
fprintf(fout,"CC C 4 12.010 0.360 sp2 aromatic C, 5 memb. ring HIS\n");
fprintf(fout,"CD C 5 12.010 0.360 sp2 C atom in the middle of: C=CD-CD=C\n");
fprintf(fout,"CK C 6 12.010 0.360 sp2 C 5 memb.ring in purines\n");
fprintf(fout,"CM C 7 12.010 0.360 sp2 C pyrimidines in pos. 5 & 6\n");
fprintf(fout,"CN C 8 12.010 0.360 sp2 C aromatic 5&6 memb.ring junct.(TRP)\n");
fprintf(fout,"CQ C 9 12.010 0.360 sp2 C in 5 mem.ring of purines between 2 N\n");
fprintf(fout,"CR C 10 12.010 0.360 sp2 arom as CQ but in HIS\n");
fprintf(fout,"CT C 11 12.010 0.878 sp3 aliphatic C\n");
fprintf(fout,"CV C 12 12.010 0.360 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)\n");
fprintf(fout,"CW C 13 12.010 0.360 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)\n");
fprintf(fout,"C* C 14 12.010 0.360 sp2 arom. 5 memb.ring w/1 subst. (TRP)\n");
fprintf(fout,"CY C 15 12.010 0.360 nitrile C (Howard et al.JCC,16,243,1995)\n");
fprintf(fout,"CZ C 16 12.010 0.360 sp C (Howard et al.JCC,16,243,1995)\n");
fprintf(fout,"C0 Ca 17 40.080 0.000 calcium\n");
fprintf(fout,"H H 18 1.008 0.161 H bonded to nitrogen atoms\n");
fprintf(fout,"HC H 19 1.008 0.135 H aliph. bond. to C without electrwd.group\n");
fprintf(fout,"H1 H 20 1.008 0.135 H aliph. bond. to C with 1 electrwd. group\n");
fprintf(fout,"H2 H 21 1.008 0.135 H aliph. bond. to C with 2 electrwd.groups\n");
fprintf(fout,"H3 H 22 1.008 0.135 H aliph. bond. to C with 3 eletrwd.groups\n");
fprintf(fout,"HA H 23 1.008 0.167 H arom. bond. to C without elctrwd. groups\n");
fprintf(fout,"H4 H 24 1.008 0.167 H arom. bond. to C with 1 electrwd. group\n");
fprintf(fout,"H5 H 25 1.008 0.167 H arom.at C with 2 elctrwd. gr,+HCOO group\n");
fprintf(fout,"HO H 26 1.008 0.135 hydroxyl group\n");
fprintf(fout,"HS H 27 1.008 0.135 hydrogen bonded to sulphur (pol?)\n");
fprintf(fout,"HW H 28 1.008 0.000 H in TIP3P water\n");
fprintf(fout,"HP H 29 1.008 0.135 H bonded to C next to positively charged gr\n");
fprintf(fout,"HZ H 30 1.008 0.161 H bond sp C (Howard et al.JCC,16,243,1995)\n");
fprintf(fout,"F F 31 19.000 0.320 fluorine\n");
fprintf(fout,"Cl Cl 32 35.450 1.910 chlorine (Applequist)\n");
fprintf(fout,"Br Br 33 79.900 2.880 bromine (Applequist)\n");
fprintf(fout,"I I 34 126.900 4.690 iodine (Applequist)\n");
fprintf(fout,"IM Cl 35 35.450 3.235 assumed to be Cl- (ion minus)\n");
fprintf(fout,"IB I 36 131.000 0.000 'big ion w/ waters' for vacuum (Na+, 6H2O)\n");
fprintf(fout,"MG Mg 37 24.305 0.120 magnesium\n");
fprintf(fout,"N N 38 14.010 0.530 sp2 nitrogen in amide groups\n");
fprintf(fout,"NA N 39 14.010 0.530 sp2 N in 5 memb.ring w/H atom (HIS)\n");
fprintf(fout,"NB N 40 14.010 0.530 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)\n");
fprintf(fout,"NC N 41 14.010 0.530 sp2 N in 6 memb.ring w/LP (ADE,GUA)\n");
fprintf(fout,"N2 N 42 14.010 0.530 sp2 N in amino groups\n");
fprintf(fout,"N3 N 43 14.010 0.530 sp3 N for charged amino groups (Lys, etc)\n");
fprintf(fout,"NT N 44 14.010 0.530 sp3 N for amino groups amino groups \n");
fprintf(fout,"N* N 45 14.010 0.530 sp2 N \n");
fprintf(fout,"NY N 46 14.010 0.530 nitrile N (Howard et al.JCC,16,243,1995)\n");
fprintf(fout,"O O 47 16.000 0.434 carbonyl group oxygen\n");
fprintf(fout,"O2 O 48 16.000 0.434 carboxyl and phosphate group oxygen\n");
fprintf(fout,"OW O 49 16.000 0.000 oxygen in TIP3P water\n");
fprintf(fout,"OH O 50 16.000 0.465 oxygen in hydroxyl group\n");
fprintf(fout,"OS O 51 16.000 0.465 ether and ester oxygen\n");
fprintf(fout,"P P 52 30.970 1.538 phosphate,pol:JACS,112,8543,90,K.J.Miller\n");
fprintf(fout,"S S 53 32.060 2.900 S in disulfide linkage,pol:JPC,102,2399,98\n");
fprintf(fout,"SH S 54 32.060 2.900 S in cystine\n");
fprintf(fout,"CU Cu 55 63.550 0.000 copper\n");
fprintf(fout,"FE Fe 56 55.000 0.000 iron\n");
fprintf(fout,"Li Li 57 6.940 0.029 lithium, ions pol:J.PhysC,11,1541,(1978)\n");
fprintf(fout,"IP Na 58 22.990 0.250 assumed to be Na+ (ion plus)\n");
fprintf(fout,"Na Na 59 22.990 0.250 Na+, ions pol:J.PhysC,11,1541,(1978)\n");
fprintf(fout,"K K 60 39.100 1.060 potassium\n");
fprintf(fout,"Rb Rb 61 85.470 0.000 rubidium\n");
fprintf(fout,"Cs Cs 62 132.910 0.000 cesium\n");
fprintf(fout,"Zn Zn 63 65.400 0.000 Zn2+ \n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR BOND LENGTH PARAMETERS\n");
fprintf(fout,"49 28 553.0 0.9572 TIP3P water\n");
fprintf(fout,"28 28 553.0 1.5136 TIP3P water\n");
fprintf(fout,"1 1 310.0 1.5250 Junmei et al, 1999\n");
fprintf(fout,"1 2 469.0 1.4090 JCC,7,(1986),230; (not used any more in TYR)\n");
fprintf(fout,"1 3 447.0 1.4190 JCC,7,(1986),230; GUA\n");
fprintf(fout,"1 7 410.0 1.4440 JCC,7,(1986),230; THY,URA\n");
fprintf(fout,"1 11 317.0 1.5220 JCC,7,(1986),230; AA\n");
fprintf(fout,"1 38 490.0 1.3350 JCC,7,(1986),230; AA\n");
fprintf(fout,"1 45 424.0 1.3830 JCC,7,(1986),230; CYT,URA\n");
fprintf(fout,"1 39 418.0 1.3880 JCC,7,(1986),230; GUA.URA\n");
fprintf(fout,"1 41 457.0 1.3580 JCC,7,(1986),230; CYT\n");
fprintf(fout,"1 47 570.0 1.2290 JCC,7,(1986),230; AA,CYT,GUA,THY,URA\n");
fprintf(fout,"1 48 656.0 1.2500 JCC,7,(1986),230; GLU,ASP\n");
fprintf(fout,"1 50 450.0 1.3640 JCC,7,(1986),230; (not used any more for TYR) \n");
fprintf(fout,"1 51 450.0 1.3230 Junmei et al, 1999\n");
fprintf(fout,"1 24 367.0 1.0800 Junmei et al, 1999\n");
fprintf(fout,"1 25 367.0 1.0800 Junmei et al, 1999\n");
fprintf(fout,"2 2 469.0 1.4000 JCC,7,(1986),230; BENZENE,PHE,TRP,TYR\n");
fprintf(fout,"2 3 469.0 1.4040 JCC,7,(1986),230; ADE,TRP\n");
fprintf(fout,"2 7 427.0 1.4330 JCC,7,(1986),230; CYT\n");
fprintf(fout,"2 8 469.0 1.4000 JCC,7,(1986),230; TRP\n");
fprintf(fout,"2 11 317.0 1.5100 JCC,7,(1986),230; PHE,TYR\n");
fprintf(fout,"2 23 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR\n");
fprintf(fout,"2 24 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; no assigned\n");
fprintf(fout,"2 42 481.0 1.3400 JCC,7,(1986),230; ARG,CYT,GUA\n");
fprintf(fout,"2 39 427.0 1.3810 JCC,7,(1986),230; GUA\n");
fprintf(fout,"2 41 483.0 1.3390 JCC,7,(1986),230; ADE,CYT,GUA\n");
fprintf(fout,"2 50 450.0 1.3640 substituted for C-OH in tyr \n");
fprintf(fout,"3 3 520.0 1.3700 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"3 45 436.0 1.3740 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"3 40 414.0 1.3910 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"3 41 461.0 1.3540 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"5 23 367.0 1.0800 Junmei et al, 1999 \n");
fprintf(fout,"5 5 469.0 1.4000 Junmei et al, 1999\n");
fprintf(fout,"5 7 549.0 1.3500 Junmei et al, 1999\n");
fprintf(fout,"5 11 317.0 1.5100 Junmei et al, 1999\n");
fprintf(fout,"6 25 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; ADE,GUA\n");
fprintf(fout,"6 45 440.0 1.3710 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"6 40 529.0 1.3040 JCC,7,(1986),230; ADE,GUA\n");
fprintf(fout,"7 7 549.0 1.3500 JCC,7,(1986),230; CYT,THY,URA\n");
fprintf(fout,"7 11 317.0 1.5100 JCC,7,(1986),230; THY\n");
fprintf(fout,"7 23 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; CYT,URA\n");
fprintf(fout,"7 24 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; CYT,URA\n");
fprintf(fout,"7 25 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; not assigned\n");
fprintf(fout,"7 45 448.0 1.3650 JCC,7,(1986),230; CYT,THY,URA\n");
fprintf(fout,"7 51 480.0 1.2400 Junmei et al, 1999\n");
fprintf(fout,"9 25 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; ADE\n");
fprintf(fout,"9 41 502.0 1.3240 JCC,7,(1986),230; ADE\n");
fprintf(fout,"11 11 310.0 1.5260 JCC,7,(1986),230; AA, SUGARS\n");
fprintf(fout,"11 19 340.0 1.0900 changed from 331 bsd on NMA nmodes; AA, SUGARS\n");
fprintf(fout,"11 20 340.0 1.0900 changed from 331 bsd on NMA nmodes; AA, RIBOSE\n");
fprintf(fout,"11 21 340.0 1.0900 changed from 331 bsd on NMA nmodes; SUGARS\n");
fprintf(fout,"11 22 340.0 1.0900 changed from 331 bsd on NMA nmodes; not assigned\n");
fprintf(fout,"11 29 340.0 1.0900 changed from 331; AA-lysine, methyl ammonium cation\n");
fprintf(fout,"11 45 337.0 1.4750 JCC,7,(1986),230; ADE,CYT,GUA,THY,URA\n");
fprintf(fout,"11 42 337.0 1.4630 JCC,7,(1986),230; ARG\n");
fprintf(fout,"11 50 320.0 1.4100 JCC,7,(1986),230; SUGARS\n");
fprintf(fout,"11 51 320.0 1.4100 JCC,7,(1986),230; NUCLEIC ACIDS\n");
fprintf(fout,"14 19 367.0 1.0800 changed from 340. bsd on C6H6 nmodes, not needed AA\n");
fprintf(fout,"14 3 388.0 1.4590 JCC,7,(1986),230; TRP\n");
fprintf(fout,"14 11 317.0 1.4950 JCC,7,(1986),230; TRP\n");
fprintf(fout,"14 13 546.0 1.3520 JCC,7,(1986),230; TRP\n");
fprintf(fout,"3 8 447.0 1.4190 JCC,7,(1986),230; TRP\n");
fprintf(fout,"4 11 317.0 1.5040 JCC,7,(1986),230; HIS\n");
fprintf(fout,"4 12 512.0 1.3750 JCC,7,(1986),230; HIS(delta)\n");
fprintf(fout,"4 13 518.0 1.3710 JCC,7,(1986),230; HIS(epsilon)\n");
fprintf(fout,"4 39 422.0 1.3850 JCC,7,(1986),230; HIS\n");
fprintf(fout,"4 40 410.0 1.3940 JCC,7,(1986),230; HIS\n");
fprintf(fout,"8 39 428.0 1.3800 JCC,7,(1986),230; TRP\n");
fprintf(fout,"10 25 367.0 1.0800 changed from 340. bsd on C6H6 nmodes;HIS\n");
fprintf(fout,"10 39 477.0 1.3430 JCC,7,(1986),230; HIS\n");
fprintf(fout,"10 40 488.0 1.3350 JCC,7,(1986),230; HIS\n");
fprintf(fout,"11 38 337.0 1.4490 JCC,7,(1986),230; AA\n");
fprintf(fout,"11 43 367.0 1.4710 JCC,7,(1986),230; LYS\n");
fprintf(fout,"11 44 367.0 1.4710 for neutral amines \n");
fprintf(fout,"11 53 227.0 1.8100 changed from 222.0 based on dimethylS nmodes\n");
fprintf(fout,"11 54 237.0 1.8100 changed from 222.0 based on methanethiol nmodes\n");
fprintf(fout,"11 15 400.0 1.4580 Howard et al JCC.16,243,1995\n");
fprintf(fout,"11 16 400.0 1.4590 Howard et al JCC,16,243,1995\n");
fprintf(fout,"12 24 367.0 1.0800 changed from 340. bsd on C6H6 nmodes; HIS\n");
fprintf(fout,"12 40 410.0 1.3940 JCC,7,(1986),230; HIS\n");
fprintf(fout,"13 24 367.0 1.0800 changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)\n");
fprintf(fout,"13 39 427.0 1.3810 JCC,7,(1986),230; HIS,TRP\n");
fprintf(fout,"15 46 600.0 1.1500 Howard et al JCC,16,243,1995\n");
fprintf(fout,"16 16 600.0 1.2060 Howard et al JCC,16,243,1995\n");
fprintf(fout,"16 30 400.0 1.0560 Howard et al JCC,16,243,1995\n");
fprintf(fout,"48 52 525.0 1.4800 JCC,7,(1986),230; NA PHOSPHATES\n");
fprintf(fout,"50 52 230.0 1.6100 JCC,7,(1986),230; NA PHOSPHATES\n");
fprintf(fout,"51 52 230.0 1.6100 JCC,7,(1986),230; NA PHOSPHATES\n");
fprintf(fout,"18 42 434.0 1.0100 JCC,7,(1986),230; ADE,CYT,GUA,ARG\n");
fprintf(fout,"18 45 434.0 1.0100 for plain unmethylated bases ADE,CYT,GUA,ARG\n");
fprintf(fout,"18 39 434.0 1.0100 JCC,7,(1986),230; GUA,URA,HIS\n");
fprintf(fout,"18 38 434.0 1.0100 JCC,7,(1986),230; AA\n");
fprintf(fout,"18 43 434.0 1.0100 JCC,7,(1986),230; LYS \n");
fprintf(fout,"18 44 434.0 1.0100 for neutral amines \n");
fprintf(fout,"26 50 553.0 0.9600 JCC,7,(1986),230; SUGARS,SER,TYR\n");
fprintf(fout,"26 51 553.0 0.9600 JCC,7,(1986),230; NUCLEOTIDE ENDS\n");
fprintf(fout,"27 54 274.0 1.3360 JCC,7,(1986),230; CYS\n");
fprintf(fout,"53 53 166.0 2.0380 JCC,7,(1986),230; CYX (SCHERAGA)\n");
fprintf(fout,"31 11 367.0 1.3800 JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3\n");
fprintf(fout,"32 11 232.0 1.7660 6-31g* opt\n");
fprintf(fout,"33 11 159.0 1.9440 Junmei et al,99 \n");
fprintf(fout,"34 11 148.0 2.1660 Junmei et al,99 \n");
fprintf(fout,"31 2 386.0 1.3590 Junmei et al,99 \n");
fprintf(fout,"32 2 193.0 1.7270 Junmei et al,99 \n");
fprintf(fout,"34 2 171.0 2.0750 Junmei et al,99 \n");
fprintf(fout,"33 2 172.0 1.8900 Junmei et al,99\n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR BOND ANGLE PARAMETERS\n");
fprintf(fout,"28 49 28 100.000 104.52 TIP3P water\n");
fprintf(fout,"28 28 49 0.000 127.74 (found in crystallographic water with 3 bonds)\n");
fprintf(fout,"1 1 47 80.000 120.00 Junmei et al, 1999 acrolein\n");
fprintf(fout,"1 1 50 80.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"2 1 2 63.000 120.00 changed from 85.0 bsd on C6H6 nmodes; AA\n");
fprintf(fout,"2 1 50 70.000 120.00 AA (not used in tyr)\n");
fprintf(fout,"3 1 39 70.000 111.30 NA\n");
fprintf(fout,"3 1 47 80.000 128.80 \n");
fprintf(fout,"7 1 39 70.000 114.10 \n");
fprintf(fout,"7 1 47 80.000 125.30 \n");
fprintf(fout,"11 1 47 80.000 120.40 \n");
fprintf(fout,"11 1 48 70.000 117.00 \n");
fprintf(fout,"11 1 38 70.000 116.60 AA general\n");
fprintf(fout,"11 1 11 63.000 117.00 Junmei et al, 1999\n");
fprintf(fout,"11 1 51 80.000 115.00 Junmei et al, 1999\n");
fprintf(fout,"11 1 50 80.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"45 1 39 70.000 115.40 \n");
fprintf(fout,"45 1 41 70.000 118.60 \n");
fprintf(fout,"45 1 47 80.000 120.90 \n");
fprintf(fout,"39 1 47 80.000 120.60 \n");
fprintf(fout,"41 1 47 80.000 122.50 \n");
fprintf(fout,"38 1 47 80.000 122.90 AA general\n");
fprintf(fout,"47 1 47 80.000 126.00 AA COO- terminal residues\n");
fprintf(fout,"47 1 50 80.000 120.00 (check with Junmei for: theta0:120.0?)\n");
fprintf(fout,"47 1 51 80.000 125.00 Junmei et al, 1999\n");
fprintf(fout,"48 1 48 80.000 126.00 AA GLU (SCH JPC 79,2379)\n");
fprintf(fout,"24 1 1 50.000 120.00 Junmei et al, 1999 \n");
fprintf(fout,"24 1 7 50.000 115.00 Junmei et al, 1999 \n");
fprintf(fout,"24 1 11 50.000 115.00 Junmei et al, 1999\n");
fprintf(fout,"24 1 47 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"24 1 50 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"25 1 38 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"25 1 47 50.000 119.00 Junmei et al, 1999\n");
fprintf(fout,"25 1 50 50.000 107.00 Junmei et al, 1999\n");
fprintf(fout,"25 1 51 50.000 107.00 Junmei et al, 1999\n");
fprintf(fout,"1 2 2 63.000 120.00 changed from 85.0 bsd on C6H6 nmodes\n");
fprintf(fout,"1 2 23 50.000 120.00 AA (not used in tyr)\n");
fprintf(fout,"2 2 2 63.000 120.00 changed from 85.0 bsd on C6H6 nmodes\n");
fprintf(fout,"2 2 3 63.000 120.00 changed from 85.0 bsd on C6H6 nmodes\n");
fprintf(fout,"2 2 11 70.000 120.00 \n");
fprintf(fout,"2 2 23 50.000 120.00 \n");
fprintf(fout,"2 2 24 50.000 120.00 \n");
fprintf(fout,"2 2 50 70.000 120.00 replacement in tyr\n");
fprintf(fout,"2 2 8 63.000 120.00 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"3 2 23 50.000 120.00 \n");
fprintf(fout,"3 2 24 50.000 120.00 \n");
fprintf(fout,"3 2 42 70.000 123.50 \n");
fprintf(fout,"3 2 41 70.000 117.30 \n");
fprintf(fout,"7 2 42 70.000 120.10 \n");
fprintf(fout,"7 2 41 70.000 121.50 \n");
fprintf(fout,"8 2 23 50.000 120.00 AA trp\n");
fprintf(fout,"39 2 41 70.000 123.30 \n");
fprintf(fout,"42 2 39 70.000 116.00 \n");
fprintf(fout,"42 2 41 70.000 119.30 \n");
fprintf(fout,"42 2 42 70.000 120.00 AA arg\n");
fprintf(fout,"31 2 2 70.000 121.00 Junmei et al,99 \n");
fprintf(fout,"32 2 2 70.000 118.80 Junmei et al,99 \n");
fprintf(fout,"33 2 2 70.000 118.80 Junmei et al,99\n");
fprintf(fout,"34 2 2 70.000 118.80 Junmei et al,99 \n");
fprintf(fout,"1 3 3 63.000 119.20 changed from 85.0 bsd on C6H6 nmodes; NA gua\n");
fprintf(fout,"1 3 40 70.000 130.00 \n");
fprintf(fout,"2 3 3 63.000 117.30 changed from 85.0 bsd on C6H6 nmodes; NA ade\n");
fprintf(fout,"2 3 40 70.000 132.40 \n");
fprintf(fout,"3 3 45 70.000 106.20 \n");
fprintf(fout,"3 3 40 70.000 110.40 \n");
fprintf(fout,"3 3 41 70.000 127.70 \n");
fprintf(fout,"14 3 2 63.000 134.90 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"14 3 8 63.000 108.80 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"2 3 8 63.000 116.20 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"45 3 41 70.000 126.20 \n");
fprintf(fout,"5 5 7 63.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"5 5 11 70.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"7 5 11 70.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"23 5 23 35.000 119.00 Junmei et al, 1999\n");
fprintf(fout,"23 5 5 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"23 5 7 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"25 6 45 50.000 123.05 \n");
fprintf(fout,"25 6 40 50.000 123.05 \n");
fprintf(fout,"45 6 40 70.000 113.90 \n");
fprintf(fout,"1 7 7 63.000 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy\n");
fprintf(fout,"1 7 11 70.000 119.70 \n");
fprintf(fout,"1 7 23 50.000 119.70 \n");
fprintf(fout,"1 7 24 50.000 119.70 \n");
fprintf(fout,"2 7 7 63.000 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt\n");
fprintf(fout,"2 7 23 50.000 123.30 \n");
fprintf(fout,"2 7 24 50.000 123.30 \n");
fprintf(fout,"7 7 11 70.000 119.70 \n");
fprintf(fout,"7 7 23 50.000 119.70 \n");
fprintf(fout,"7 7 24 50.000 119.70 \n");
fprintf(fout,"7 7 45 70.000 121.20 \n");
fprintf(fout,"7 7 51 80.000 125.00 Junmei et al, 1999\n");
fprintf(fout,"24 7 45 50.000 119.10 \n");
fprintf(fout,"24 7 51 50.000 113.00 Junmei et al, 1999\n");
fprintf(fout,"23 7 23 35.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"23 7 5 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"23 7 11 50.000 120.00 Junmei et al, 1999\n");
fprintf(fout,"41 9 41 70.000 129.10 \n");
fprintf(fout,"25 9 41 50.000 115.45 \n");
fprintf(fout,"20 11 20 35.000 109.50 \n");
fprintf(fout,"20 11 45 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"20 11 50 50.000 109.50 changed based on NMA nmodes \n");
fprintf(fout,"20 11 51 50.000 109.50 changed based on NMA nmodes \n");
fprintf(fout,"20 11 7 50.000 109.50 Junmei et al, 1999 \n");
fprintf(fout,"20 11 15 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"20 11 16 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"20 11 38 50.000 109.50 AA general changed based on NMA nmodes\n");
fprintf(fout,"20 11 53 50.000 109.50 AA cys changed based on NMA nmodes\n");
fprintf(fout,"20 11 54 50.000 109.50 AA cyx changed based on NMA nmodes\n");
fprintf(fout,"20 11 42 50.000 109.50 AA arg changed based on NMA nmodes\n");
fprintf(fout,"20 11 44 50.000 109.50 neutral amines \n");
fprintf(fout,"21 11 21 35.000 109.50 AA lys\n");
fprintf(fout,"21 11 45 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"21 11 51 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"29 11 29 35.000 109.50 AA lys, ch3nh4+\n");
fprintf(fout,"29 11 43 50.000 109.50 AA lys, ch3nh3+, changed based on NMA nmodes\n");
fprintf(fout,"19 11 19 35.000 109.50 \n");
fprintf(fout,"19 11 7 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"19 11 5 50.000 109.50 Junmei et al, 1999\n");
fprintf(fout,"19 11 16 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"1 11 20 50.000 109.50 AA general changed based on NMA nmodes\n");
fprintf(fout,"1 11 29 50.000 109.50 AA zwitterion changed based on NMA nmodes\n");
fprintf(fout,"1 11 19 50.000 109.50 AA gln changed based on NMA nmodes\n");
fprintf(fout,"1 11 38 63.000 110.10 AA general\n");
fprintf(fout,"1 11 43 80.000 111.20 AA amino terminal residues\n");
fprintf(fout,"1 11 11 63.000 111.10 AA general\n");
fprintf(fout,"1 11 51 60.000 109.50 Junmei et al, 1999\n");
fprintf(fout,"2 11 19 50.000 109.50 AA tyr changed based on NMA nmodes\n");
fprintf(fout,"4 11 11 63.000 113.10 AA his\n");
fprintf(fout,"4 11 19 50.000 109.50 AA his changed based on NMA nmodes\n");
fprintf(fout,"7 11 11 63.000 111.00 Junmei et al, 1999 (last change: Mar24,99)\n");
fprintf(fout,"7 11 51 50.000 109.50 Junmei et al, 1999\n");
fprintf(fout,"11 11 11 40.000 109.50 \n");
fprintf(fout,"11 11 19 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"11 11 20 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"11 11 21 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"11 11 29 50.000 109.50 changed based on NMA nmodes\n");
fprintf(fout,"11 11 45 50.000 109.50 \n");
fprintf(fout,"11 11 50 50.000 109.50 \n");
fprintf(fout,"11 11 51 50.000 109.50 \n");
fprintf(fout,"11 11 53 50.000 114.70 AA cyx (SCHERAGA JPC 79,1428)\n");
fprintf(fout,"11 11 54 50.000 108.60 AA cys\n");
fprintf(fout,"11 11 2 63.000 114.00 AA phe tyr (SCH JPC 79,2379)\n");
fprintf(fout,"11 11 42 80.000 111.20 AA arg (JCP 76, 1439)\n");
fprintf(fout,"11 11 38 80.000 109.70 AA ala, general (JACS 94, 2657)\n");
fprintf(fout,"11 11 43 80.000 111.20 AA lys (JCP 76, 1439)\n");
fprintf(fout,"11 11 44 80.000 111.20 neutral amines \n");
fprintf(fout,"11 11 15 63.000 110.00 Junmei et al, 1999 \n");
fprintf(fout,"11 11 16 63.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"14 11 11 63.000 115.60 AA trp\n");
fprintf(fout,"14 11 19 50.000 109.50 AA trp changed based on NMA nmodes\n");
fprintf(fout,"51 11 51 160.000 101.00 Junmei et al, 1999\n");
fprintf(fout,"51 11 15 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"51 11 16 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"51 11 16 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"51 11 15 50.000 110.00 Junmei et al, 1999\n");
fprintf(fout,"51 11 45 50.000 109.50 \n");
fprintf(fout,"31 11 31 77.000 109.10 JCC,13,(1992),963;\n");
fprintf(fout,"31 11 20 50.000 109.50 JCC,13,(1992),963;\n");
fprintf(fout,"31 11 11 50.000 109.00 \n");
fprintf(fout,"31 11 21 50.000 109.50 \n");
fprintf(fout,"32 11 11 50.000 108.50 (6-31g* opt value)\n");
fprintf(fout,"32 11 20 50.000 108.50 (6-31g* opt value) \n");
fprintf(fout,"33 11 11 50.000 108.00 Junmei et al 99 \n");
fprintf(fout,"33 11 20 50.000 106.50 Junmei et al 99 \n");
fprintf(fout,"34 11 11 50.000 106.00 Junmei et al,99 \n");
fprintf(fout,"11 4 39 70.000 120.00 AA his\n");
fprintf(fout,"11 4 12 70.000 120.00 AA his\n");
fprintf(fout,"11 4 40 70.000 120.00 AA his\n");
fprintf(fout,"12 4 39 70.000 120.00 AA his\n");
fprintf(fout,"13 4 39 70.000 120.00 AA his\n");
fprintf(fout,"13 4 40 70.000 120.00 AA his\n");
fprintf(fout,"11 4 13 70.000 120.00 AA his\n");
fprintf(fout,"25 10 39 50.000 120.00 AA his\n");
fprintf(fout,"25 10 40 50.000 120.00 AA his\n");
fprintf(fout,"39 10 39 70.000 120.00 AA his\n");
fprintf(fout,"39 10 40 70.000 120.00 AA his\n");
fprintf(fout,"4 12 24 50.000 120.00 AA his\n");
fprintf(fout,"4 12 40 70.000 120.00 AA his\n");
fprintf(fout,"24 12 40 50.000 120.00 AA his\n");
fprintf(fout,"4 13 24 50.000 120.00 AA his\n");
fprintf(fout,"4 13 39 70.000 120.00 AA his\n");
fprintf(fout,"14 13 24 50.000 120.00 AA trp\n");
fprintf(fout,"14 13 39 70.000 108.70 AA trp\n");
fprintf(fout,"24 13 39 50.000 120.00 AA his\n");
fprintf(fout,"3 14 11 70.000 128.60 AA trp\n");
fprintf(fout,"3 14 13 63.000 106.40 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"11 14 13 70.000 125.00 AA trp\n");
fprintf(fout,"2 8 3 63.000 122.70 changed from 85.0 bsd on C6H6 nmodes; AA trp\n");
fprintf(fout,"2 8 39 70.000 132.80 AA trp\n");
fprintf(fout,"3 8 39 70.000 104.40 AA trp\n");
fprintf(fout,"11 15 46 80.000 180.00 Junmei et al, 1999\n");
fprintf(fout,"11 16 16 80.000 180.00 Junmei et al, 1999\n");
fprintf(fout,"16 16 30 50.000 180.00 Junmei et al, 1999\n");
fprintf(fout,"1 38 11 50.000 121.90 AA general\n");
fprintf(fout,"1 38 18 50.000 120.00 AA general, gln, asn,changed based on NMA nmodes\n");
fprintf(fout,"11 38 18 50.000 118.04 AA general, changed based on NMA nmodes\n");
fprintf(fout,"11 38 11 50.000 118.00 AA pro (DETAR JACS 99,1232)\n");
fprintf(fout,"18 38 18 35.000 120.00 ade,cyt,gua,gln,asn **\n");
fprintf(fout,"1 45 7 70.000 121.60 \n");
fprintf(fout,"1 45 11 70.000 117.60 \n");
fprintf(fout,"1 45 18 50.000 119.20 changed based on NMA nmodes\n");
fprintf(fout,"3 45 6 70.000 105.40 \n");
fprintf(fout,"3 45 11 70.000 125.80 \n");
fprintf(fout,"3 45 18 50.000 125.80 for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
fprintf(fout,"6 45 11 70.000 128.80 \n");
fprintf(fout,"6 45 18 50.000 128.80 for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
fprintf(fout,"7 45 11 70.000 121.20 \n");
fprintf(fout,"7 45 18 50.000 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
fprintf(fout,"2 42 18 50.000 120.00 \n");
fprintf(fout,"2 42 11 50.000 123.20 AA arg\n");
fprintf(fout,"11 42 18 50.000 118.40 AA arg\n");
fprintf(fout,"18 42 18 35.000 120.00 \n");
fprintf(fout,"11 43 18 50.000 109.50 AA lys, changed based on NMA nmodes\n");
fprintf(fout,"11 43 11 50.000 109.50 AA pro/nt\n");
fprintf(fout,"18 43 18 35.000 109.50 AA lys, AA(end)\n");
fprintf(fout,"11 44 18 50.000 109.50 neutral amines \n");
fprintf(fout,"11 44 11 50.000 109.50 neutral amines \n");
fprintf(fout,"18 44 18 35.000 109.50 neutral amines \n");
fprintf(fout,"1 39 1 70.000 126.40 \n");
fprintf(fout,"1 39 2 70.000 125.20 \n");
fprintf(fout,"1 39 18 50.000 116.80 changed based on NMA nmodes\n");
fprintf(fout,"2 39 18 50.000 118.00 changed based on NMA nmodes\n");
fprintf(fout,"4 39 10 70.000 120.00 AA his\n");
fprintf(fout,"4 39 18 50.000 120.00 AA his, changed based on NMA nmodes\n");
fprintf(fout,"10 39 13 70.000 120.00 AA his\n");
fprintf(fout,"10 39 18 50.000 120.00 AA his, changed based on NMA nmodes\n");
fprintf(fout,"13 39 18 50.000 120.00 AA his, changed based on NMA nmodes\n");
fprintf(fout,"8 39 13 70.000 111.60 AA trp\n");
fprintf(fout,"8 39 18 50.000 123.10 AA trp, changed based on NMA nmodes\n");
fprintf(fout,"3 40 6 70.000 103.80 \n");
fprintf(fout,"4 40 10 70.000 117.00 AA his\n");
fprintf(fout,"10 40 12 70.000 117.00 AA his\n");
fprintf(fout,"1 41 2 70.000 120.50 \n");
fprintf(fout,"2 41 3 70.000 112.20 \n");
fprintf(fout,"2 41 9 70.000 118.60 \n");
fprintf(fout,"3 41 9 70.000 111.00 \n");
fprintf(fout,"1 50 26 50.000 113.00 (not used in tyr anymore)\n");
fprintf(fout,"2 50 26 50.000 113.00 replacement in tyr\n");
fprintf(fout,"11 50 26 55.000 108.50 \n");
fprintf(fout,"26 50 52 45.000 108.50 \n");
fprintf(fout,"1 51 11 60.000 117.00 Junmei et al, 1999\n");
fprintf(fout,"7 51 11 60.000 117.00 Junmei et al, 1999\n");
fprintf(fout,"11 51 11 60.000 109.50 \n");
fprintf(fout,"11 51 52 100.000 120.50 \n");
fprintf(fout,"52 51 52 100.000 120.50 \n");
fprintf(fout,"48 52 50 45.000 108.23 \n");
fprintf(fout,"48 52 48 140.000 119.90 \n");
fprintf(fout,"48 52 51 100.000 108.23 \n");
fprintf(fout,"50 52 51 45.000 102.60 \n");
fprintf(fout,"51 52 51 45.000 102.60 \n");
fprintf(fout,"11 53 11 62.000 98.90 AA met\n");
fprintf(fout,"11 53 53 68.000 103.70 AA cyx (SCHERAGA JPC 79,1428)\n");
fprintf(fout,"11 54 27 43.000 96.00 changed from 44.0 based on methanethiol nmodes\n");
fprintf(fout,"27 54 27 35.000 92.07 AA cys\n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR DIHEDRAL PARAMETERS\n");
fprintf(fout,"0 1 1 0 4.0 14.500 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 1 2 0 4.0 14.500 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 1 3 0 4.0 12.000 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 1 7 0 4.0 8.700 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 1 11 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 1 38 0 4.0 10.000 180.00 2.0 AA,NMA\n");
fprintf(fout,"0 1 45 0 4.0 5.800 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 1 39 0 4.0 5.400 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 1 41 0 2.0 8.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 1 47 0 4.0 11.200 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 1 50 0 2.0 4.600 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 1 51 0 2.0 5.400 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 2 2 0 4.0 14.500 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 2 3 0 4.0 14.000 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 2 7 0 4.0 10.200 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 2 8 0 4.0 14.500 180.00 2.0 reinterpolated 93'\n");
fprintf(fout,"0 2 11 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 2 42 0 4.0 9.600 180.00 2.0 reinterpolated 93'\n");
fprintf(fout,"0 2 39 0 4.0 6.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 2 41 0 2.0 9.600 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 2 50 0 2.0 1.800 180.00 2.0 Junmei et al, 99\n");
fprintf(fout,"0 3 3 0 4.0 21.800 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 3 8 0 4.0 12.000 180.00 2.0 reinterpolated 93'\n");
fprintf(fout,"0 3 45 0 4.0 6.600 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 3 40 0 2.0 5.100 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 3 41 0 2.0 8.300 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 4 11 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 4 12 0 4.0 20.600 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 4 13 0 4.0 21.500 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 4 39 0 4.0 5.600 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 4 40 0 2.0 4.800 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 5 5 0 4.0 4.000 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 5 11 0 6.0 0.000 0.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 5 7 0 4.0 26.600 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 6 45 0 4.0 6.800 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 6 40 0 2.0 20.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 7 7 0 4.0 26.600 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 7 11 0 6.0 0.000 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 7 45 0 4.0 7.400 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 7 51 0 2.0 2.100 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"0 8 39 0 4.0 6.100 180.00 2.0 reinterpolated 93'\n");
fprintf(fout,"0 9 41 0 2.0 13.600 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 11 0 9.0 1.400 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 15 0 3.0 0.000 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"0 11 16 0 3.0 0.000 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"0 11 38 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 45 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 42 0 6.0 0.000 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 44 0 6.0 1.800 0.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"0 11 43 0 9.0 1.400 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 50 0 3.0 0.500 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 51 0 3.0 1.150 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 53 0 3.0 1.000 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 54 0 3.0 0.750 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 14 3 0 4.0 6.700 180.00 2.0 intrpol.bsd.onC6H6aa\n");
fprintf(fout,"0 14 11 0 6.0 0.000 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 14 13 0 4.0 26.100 180.00 2.0 intrpol.bsd.on C6H6\n");
fprintf(fout,"0 10 39 0 4.0 9.300 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 10 40 0 2.0 10.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 12 40 0 2.0 4.800 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 13 39 0 4.0 6.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 50 52 0 3.0 0.750 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"0 51 52 0 3.0 0.750 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"38 11 1 38 1.0 1.700 180.00 -1.0 \n");
fprintf(fout,"38 11 1 38 1.0 2.000 180.00 2.0 \n");
fprintf(fout,"1 38 11 1 1.0 0.850 180.00 -2.0 \n");
fprintf(fout,"1 38 11 1 1.0 0.800 0.00 1.0 \n");
fprintf(fout,"11 11 38 1 1.0 0.500 180.00 -4.0 phi,psi,parm94\n");
fprintf(fout,"11 11 38 1 1.0 0.150 180.00 -3.0 phi,psi,parm94\n");
fprintf(fout,"11 11 38 1 1.0 0.530 0.00 1.0 phi,psi,parm94\n");
fprintf(fout,"11 11 1 38 1.0 0.100 0.00 -4.0 phi,psi,parm94\n");
fprintf(fout,"11 11 1 38 1.0 0.070 0.00 2.0 phi,psi,parm94\n");
fprintf(fout,"18 38 1 47 1.0 2.500 180.00 -2.0 JCC,7,(1986),230\n");
fprintf(fout,"18 38 1 47 1.0 2.000 0.00 1.0 JCC,7,(1986),230\n");
fprintf(fout,"11 53 53 11 1.0 3.500 0.00 -2.0 JCC,7,(1986),230\n");
fprintf(fout,"11 53 53 11 1.0 0.600 0.00 3.0 JCC,7,(1986),230\n");
fprintf(fout,"50 52 51 11 1.0 0.250 0.00 -3.0 JCC,7,(1986),230\n");
fprintf(fout,"50 52 51 11 1.0 1.200 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"51 52 51 11 1.0 0.250 0.00 -3.0 JCC,7,(1986),230\n");
fprintf(fout,"51 52 51 11 1.0 1.200 0.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"20 11 1 47 1.0 0.800 0.00 -1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 1 47 1.0 0.080 180.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 1 47 1.0 0.800 0.00 -1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 1 47 1.0 0.080 180.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 19 1.0 0.150 0.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 11 1.0 0.160 0.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 7 7 1.0 0.380 180.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 7 7 1.0 1.150 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"26 50 11 11 1.0 0.160 0.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"26 50 11 11 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"26 50 1 47 1.0 2.300 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"26 50 1 47 1.0 1.900 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"7 7 1 47 1.0 2.175 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"7 7 1 47 1.0 0.300 0.00 3.0 Junmei et al, 1999\n");
fprintf(fout,"11 7 7 11 1.0 6.650 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"11 7 7 11 1.0 1.900 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 11 11 1.0 0.180 0.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 11 11 1.0 0.250 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 11 11 1.0 0.200 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 44 11 1.0 0.300 0.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 44 11 1.0 0.480 180.00 2.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 51 11 1.0 0.383 0.00 -3.0 \n");
fprintf(fout,"11 11 51 11 1.0 0.100 180.00 2.0 \n");
fprintf(fout,"11 11 51 1 1.0 0.383 0.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"11 11 51 1 1.0 0.800 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"11 51 11 51 1.0 0.100 0.00 -3.0 Junmei et al, 1999\n");
fprintf(fout,"11 51 11 51 1.0 0.850 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"11 51 11 51 1.0 1.350 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"11 51 11 45 1.0 0.383 0.00 -3.0 parm98.dat, TC,PC,PAK\n");
fprintf(fout,"11 51 11 45 1.0 0.650 0.00 2.0 parm98.dat, TC,PC,PAK\n");
fprintf(fout,"11 16 16 30 1.0 0.000 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"47 1 51 11 1.0 2.700 180.00 -2.0 Junmei et al, 1999\n");
fprintf(fout,"47 1 51 11 1.0 1.400 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"51 11 45 6 1.0 0.000 0.00 -2.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 45 6 1.0 2.500 0.00 1.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 45 7 1.0 0.000 0.00 -2.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 45 7 1.0 2.500 0.00 1.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 11 51 1.0 0.144 0.00 -3.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 11 51 1.0 1.175 0.00 2.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 11 50 1.0 0.144 0.00 -3.0 parm98, TC,PC,PAK\n");
fprintf(fout,"51 11 11 50 1.0 1.175 0.00 2.0 parm98, TC,PC,PAK\n");
fprintf(fout,"50 11 11 50 1.0 0.144 0.00 -3.0 parm98, TC,PC,PAK\n");
fprintf(fout,"50 11 11 50 1.0 1.175 0.00 2.0 parm98, TC,PC,PAK\n");
fprintf(fout,"31 11 11 31 1.0 1.200 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"32 11 11 32 1.0 0.450 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"33 11 11 33 1.0 0.000 180.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 11 51 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 11 50 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 11 31 1.0 0.190 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 11 32 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"20 11 11 33 1.0 0.550 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 51 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 50 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 31 1.0 0.190 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 32 1.0 0.250 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"19 11 11 33 1.0 0.550 0.00 1.0 Junmei et al, 1999\n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR IMPROPER DIHEDRAL PARAMETERS\n");
fprintf(fout,"0 0 1 47 10.500 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 48 1 48 10.500 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 0 38 18 1.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 0 42 18 1.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 0 39 18 1.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 42 2 42 10.500 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 11 38 11 1.000 180.00 2.0 JCC,7,(1986),230\n");
fprintf(fout,"0 0 2 23 1.100 180.00 2.0 bsd.on C6H6 nmodes\n");
fprintf(fout,"0 0 13 24 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 10 25 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 12 24 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 9 25 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 6 25 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 7 24 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 7 23 1.100 180.00 2.0 \n");
fprintf(fout,"0 0 2 24 1.100 180.00 2.0 bsd.on C6H6 nmodes \n");
fprintf(fout,"0 0 2 25 1.100 180.00 2.0 bsd.on C6H6 nmodes\n");
fprintf(fout,"6 3 45 11 1.000 180.00 2.0 \n");
fprintf(fout,"7 1 45 11 1.000 180.00 2.0 dac guess, 9/94\n");
fprintf(fout,"7 1 7 11 1.100 180.00 2.0 \n");
fprintf(fout,"11 47 1 50 10.500 180.00 2.0 \n");
fprintf(fout,"39 12 4 11 1.100 180.00 2.0 \n");
fprintf(fout,"40 13 4 11 1.100 180.00 2.0 \n");
fprintf(fout,"39 13 4 11 1.100 180.00 2.0 \n");
fprintf(fout,"13 3 14 11 1.100 180.00 2.0 \n");
fprintf(fout,"2 2 2 11 1.100 180.00 2.0 \n");
fprintf(fout,"1 7 7 11 1.100 180.00 2.0 dac guess, 9/94\n");
fprintf(fout,"41 7 2 42 1.100 180.00 2.0 dac guess, 9/94\n");
fprintf(fout,"3 41 2 42 1.100 180.00 2.0 dac, 10/94\n");
fprintf(fout,"39 41 2 42 1.100 180.00 2.0 dac, 10/94\n");
fprintf(fout,"2 2 1 50 1.100 180.00 2.0 (not used in tyr!)\n");
fprintf(fout,"2 2 2 50 1.100 180.00 2.0 in tyr\n");
fprintf(fout,"25 47 1 50 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"25 47 1 51 1.100 180.00 2.0 \n");
fprintf(fout,"7 11 7 23 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"2 2 2 33 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"7 24 1 47 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"1 11 38 18 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"1 11 38 47 1.100 180.00 2.0 Junmei et al.1999\n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR H-BOND 10-12 POTENTIAL PARAMETERS\n");
fprintf(fout,"18 40 7557.0 2385.0 \n");
fprintf(fout,"18 41 10238.0 3071.0 \n");
fprintf(fout,"18 47 7557.0 2385.0 \n");
fprintf(fout,"18 48 4019.0 1409.0 \n");
fprintf(fout,"18 50 7557.0 2385.0 \n");
fprintf(fout,"18 53 265720.0 35429.0 \n");
fprintf(fout,"18 54 265720.0 35429.0 \n");
fprintf(fout,"26 40 7557.0 2385.0 \n");
fprintf(fout,"26 47 7557.0 2385.0 \n");
fprintf(fout,"26 48 4019.0 1409.0 \n");
fprintf(fout,"26 50 7557.0 2385.0 \n");
fprintf(fout,"26 53 265720.0 35429.0 \n");
fprintf(fout,"26 54 265720.0 35429.0 \n");
fprintf(fout,"27 40 14184.0 3082.0 \n");
fprintf(fout,"27 47 14184.0 3082.0 \n");
fprintf(fout,"27 48 4019.0 1409.0 \n");
fprintf(fout,"27 50 14184.0 3082.0 \n");
fprintf(fout,"27 53 265720.0 35429.0 \n");
fprintf(fout,"27 54 265720.0 35429.0 \n");
fprintf(fout,"21 40 4019.0 1409.0 \n");
fprintf(fout,"21 47 10238.0 3071.0 \n");
fprintf(fout,"21 48 4019.0 1409.0 \n");
fprintf(fout,"21 50 4019.0 1409.0 \n");
fprintf(fout,"21 53 7557.0 2385.0 \n");
fprintf(fout,"21 54 7557.0 2385.0 \n");
fprintf(fout,"22 40 4019.0 1409.0 \n");
fprintf(fout,"22 47 4019.0 1409.0 \n");
fprintf(fout,"22 48 4019.0 1409.0 \n");
fprintf(fout,"22 50 4019.0 1409.0 \n");
fprintf(fout,"22 53 7557.0 2385.0 \n");
fprintf(fout,"22 54 7557.0 2385.0 \n");
fprintf(fout,"End\n");
fprintf(fout,"Begin INPUT FOR THE NON-BONDED 6-12 POTENTIAL PARAMETERS\n");
fprintf(fout,"18 0.6000 0.0157 Ferguson base pair geom.\n");
fprintf(fout,"26 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657\n");
fprintf(fout,"27 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP\n");
fprintf(fout,"19 1.4870 0.0157 OPLS\n");
fprintf(fout,"20 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 \n");
fprintf(fout,"21 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 \n");
fprintf(fout,"22 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 \n");
fprintf(fout,"29 1.1000 0.0157 Veenstra et al JCC,8,(1992),963\n");
fprintf(fout,"23 1.4590 0.0150 Spellmeyer \n");
fprintf(fout,"24 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor\n");
fprintf(fout,"25 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor\n");
fprintf(fout,"28 0.0000 0.0000 TIP3P water model\n");
fprintf(fout,"30 1.4590 0.0150 H bonded to sp C (Howard et al JCC 16)\n");
fprintf(fout,"47 1.6612 0.2100 OPLS\n");
fprintf(fout,"48 1.6612 0.2100 OPLS\n");
fprintf(fout,"49 1.7683 0.1520 TIP3P water model\n");
fprintf(fout,"50 1.7210 0.2104 OPLS \n");
fprintf(fout,"51 1.6837 0.1700 OPLS ether\n");
fprintf(fout,"14 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"2 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"3 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"4 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"5 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"6 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"7 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"8 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"9 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"10 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"12 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"13 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"15 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"16 1.9080 0.0860 Spellmeyer\n");
fprintf(fout,"11 1.9080 0.1094 Spellmeyer\n");
fprintf(fout,"1 1.9080 0.0860 OPLS\n");
fprintf(fout,"38 1.8240 0.1700 OPLS\n");
fprintf(fout,"39 1.8240 0.1700 OPLS\n");
fprintf(fout,"42 1.8240 0.1700 OPLS\n");
fprintf(fout,"45 1.8240 0.1700 OPLS\n");
fprintf(fout,"41 1.8240 0.1700 OPLS\n");
fprintf(fout,"40 1.8240 0.1700 OPLS\n");
fprintf(fout,"43 1.8240 0.1700 OPLS\n");
fprintf(fout,"44 1.8240 0.1700 OPLS\n");
fprintf(fout,"46 1.8240 0.1700 OPLS\n");
fprintf(fout,"46 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"38 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"39 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"42 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"45 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"41 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"40 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"43 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"44 1.8240 0.1700 N in nitrile\n");
fprintf(fout,"53 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's\n");
fprintf(fout,"54 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's\n");
fprintf(fout,"52 2.1000 0.2000 JCC,7,(1986),230; \n");
fprintf(fout,"35 2.4700 0.1000 Cl- Smith & Dang, JCP 1994,100:5,3757\n");
fprintf(fout,"57 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"58 1.8680 0.0028 Na+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"59 1.8680 0.0028 Na+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"60 2.6580 0.0003 K+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"61 2.9560 0.0002 Rb+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"62 3.3950 0.0001 Cs+ Aqvist JPC 1990,94,8021. (adapted)\n");
fprintf(fout,"37 0.7926 0.8947 Mg2+ Aqvist JPC 1990,94,8021.(adapted)\n");
fprintf(fout,"17 1.7131 0.4598 Ca2+ Aqvist JPC 1990,94,8021.(adapted)\n");
fprintf(fout,"63 1.1000 0.0125 Zn2+, Merz,PAK, JACS,113,8262,(1991) \n");
fprintf(fout,"31 1.7500 0.0610 Gough et al. JCC 13,(1992),963.\n");
fprintf(fout,"32 1.9480 0.2650 Fox, JPCB,102,8070,(98),flex.mdl CHCl3\n");
fprintf(fout,"33 2.2200 0.3200 Junmei(?)\n");
fprintf(fout,"34 2.3500 0.4000 JCC,7,(1986),230; \n");
fprintf(fout,"36 5.0000 0.1000 solvated ion for vacuum approximation\n");
fprintf(fout,"End\n");
fclose(fout);
return TRUE;
}
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
1207d5bcb9d72a9295f82613d8642ea2
>
files
>
57
