| 1 |
############################################################# |
| 2 |
# |
| 3 |
# SHAPE potential AtomType file using CHARMM27 parameters |
| 4 |
# |
| 5 |
# V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] |
| 6 |
# |
| 7 |
# epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) |
| 8 |
# Rmin/2: Angstroms, Rmin,i,j = Rmin/2,i + Rmin/2,j |
| 9 |
# |
| 10 |
#Atype Mass Rmin/2 Epsilon |
| 11 |
############################################################# |
| 12 |
C 12.010 2.000000 -0.110000 |
| 13 |
CA 12.010 1.992400 -0.070000 |
| 14 |
CAL 40.080 1.367 -0.120 |
| 15 |
CC 12.010 2.000000 -0.070000 |
| 16 |
CD 12.010 2.000000 -0.070000 |
| 17 |
CE1 12.010 2.090000 -0.068000 |
| 18 |
CE2 12.010 2.080000 -0.064000 |
| 19 |
CEL1 12.010 2.09 -0.068 |
| 20 |
CEL2 12.010 2.08 -0.064 |
| 21 |
CES 132.910 2.100 -0.1900 |
| 22 |
CL 12.010 2.00 -0.070 |
| 23 |
CLA 35.450 2.27 -0.150 |
| 24 |
CM 12.010 2.100000 -0.110000 |
| 25 |
CP1 12.010 2.275000 -0.020000 |
| 26 |
CP2 12.010 2.175000 -0.055000 |
| 27 |
CP3 12.010 2.175000 -0.055000 |
| 28 |
CPA 12.010 1.800000 -0.090000 |
| 29 |
CPB 12.010 1.800000 -0.090000 |
| 30 |
CPH1 12.010 1.800000 -0.050000 |
| 31 |
CPH2 12.010 1.800000 -0.050000 |
| 32 |
CPM 12.010 1.800000 -0.090000 |
| 33 |
CPT 12.010 1.800000 -0.090000 |
| 34 |
CS 12.010 2.200000 -0.110000 |
| 35 |
CT1 12.010 2.275000 -0.020000 |
| 36 |
CT2 12.010 2.175000 -0.055000 |
| 37 |
CT3 12.010 2.060000 -0.080000 |
| 38 |
CTL1 12.010 2.275 -0.0200 |
| 39 |
CTL2 12.010 2.010 -0.0560 |
| 40 |
CTL3 12.010 2.040 -0.0780 |
| 41 |
CTL5 12.010 2.06 -0.0800 |
| 42 |
CY 12.010 1.992400 -0.070000 |
| 43 |
DUM 0.0000 0.000000 -0.000000 |
| 44 |
FE 55.847 0.650000 0.000000 |
| 45 |
H 1.0079 0.224500 -0.046000 |
| 46 |
HA 1.0079 1.320000 -0.022000 |
| 47 |
HAL1 1.0079 1.3200 -0.022 |
| 48 |
HAL2 1.0079 1.3400 -0.028 |
| 49 |
HAL3 1.0079 1.3400 -0.024 |
| 50 |
HB 1.0079 1.320000 -0.022000 |
| 51 |
HC 1.0079 0.224500 -0.046000 |
| 52 |
HCL 1.0079 0.2245 -0.046 |
| 53 |
HE 4.003 1.4800 -0.021270 |
| 54 |
HE1 1.0079 1.250000 -0.031000 |
| 55 |
HE2 1.0079 1.260000 -0.026000 |
| 56 |
HEL1 1.0079 1.25 -0.031 |
| 57 |
HEL2 1.0079 1.26 -0.026 |
| 58 |
HL 1.0079 0.7 -0.046 |
| 59 |
HOL 1.0079 0.2245 -0.046 |
| 60 |
HP 1.0079 1.358200 -0.030000 |
| 61 |
HR1 1.0079 0.900000 -0.046000 |
| 62 |
HR2 1.0079 0.700000 -0.046000 |
| 63 |
HR3 1.0079 1.468000 -0.007800 |
| 64 |
HS 1.0079 0.450000 -0.100000 |
| 65 |
HT 1.0079 0.224500 -0.046000 |
| 66 |
MG 24.305 1.18500 -0.0150 |
| 67 |
N 14.010 1.850000 -0.200000 |
| 68 |
NC2 14.010 1.850000 -0.200000 |
| 69 |
NE 20.179 1.5300 -0.086000 |
| 70 |
NH1 14.010 1.850000 -0.200000 |
| 71 |
NH2 14.010 1.850000 -0.200000 |
| 72 |
NH3 14.010 1.850000 -0.200000 |
| 73 |
NH3L 14.010 1.85 -0.20 |
| 74 |
NP 14.010 1.850000 -0.200000 |
| 75 |
NPH 14.010 1.850000 -0.200000 |
| 76 |
NR1 14.010 1.850000 -0.200000 |
| 77 |
NR2 14.010 1.850000 -0.200000 |
| 78 |
NR3 14.010 1.850000 -0.200000 |
| 79 |
NTL 14.010 1.85 -0.20 |
| 80 |
NY 14.010 1.850000 -0.200000 |
| 81 |
O 16.000 1.700000 -0.120000 |
| 82 |
O2L 16.000 1.70 -0.12 |
| 83 |
OB 16.000 1.700000 -0.120000 |
| 84 |
OBL 16.000 1.70 -0.12 |
| 85 |
OC 16.000 1.700000 -0.120000 |
| 86 |
OCL 16.000 1.70 -0.12 |
| 87 |
OH1 16.000 1.770000 -0.152100 |
| 88 |
OHL 16.000 1.77 -0.1521 |
| 89 |
OM 16.000 1.700000 -0.120000 |
| 90 |
OS 16.000 1.770000 -0.152100 |
| 91 |
OSL 16.000 1.77 -0.1521 |
| 92 |
OT 16.000 1.768200 -0.152100 |
| 93 |
PL 30.970 2.15 -0.585 |
| 94 |
POT 39.100 1.76375 -0.0870 |
| 95 |
S 32.060 2.000000 -0.450000 |
| 96 |
SL 32.060 2.1 -0.47 |
| 97 |
SM 32.060 1.975000 -0.380000 |
| 98 |
SOD 22.990 1.36375 -0.0469 |
| 99 |
SS 32.060 2.200000 -0.470000 |
| 100 |
ZN 65.400 1.090000 -0.250000 |
