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par_amber_lammps.inp
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!Reformated ../par_amber2charmm.inp parameter file
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!atom type Kb b0
C O2 656.0 1.250
CV H4 367.0 1.080
CT N 337.0 1.449
CA HA 367.0 1.080
CT CT 310.0 1.526
H NA 434.0 1.010
CK NS 440.0 1.371
CT N2 337.0 1.463
CT N3 367.0 1.471
CV NB 410.0 1.394
CS HC 367.0 1.080
CQ H5 367.0 1.080
CT SH 237.0 1.810
CT S 227.0 1.810
C NA 418.0 1.388
C NC 457.0 1.358
OW HW 553.0 0.9572
CQ NC 502.0 1.324
HO OH 553.0 0.960
CM CM 549.0 1.350
CT H1 340.0 1.090
CT H2 340.0 1.090
CT H3 340.0 1.090
CB NB 414.0 1.391
HS SH 274.0 1.336
CB NC 461.0 1.354
CM CT 317.0 1.510
CA CA 469.0 1.400
C N 490.0 1.335
HO OS 553.0 0.960
CA CB 469.0 1.404
H NS 434.0 1.010
C OH 450.0 1.364
C O 570.0 1.229
CS CB 388.0 1.459
C NS 424.0 1.383
CC CT 317.0 1.504
CW H4 367.0 1.080
CC CV 512.0 1.375
CC CW 518.0 1.371
CW NA 427.0 1.381
CR H5 367.0 1.080
OS P 230.0 1.610
CT HC 340.0 1.090
CR NA 477.0 1.343
CA CM 427.0 1.433
CM H4 367.0 1.080
CR NB 488.0 1.335
CA CN 469.0 1.400
CM H5 367.0 1.080
HW HW 553.0 1.5136
CB NS 436.0 1.374
CT OH 320.0 1.410
OH P 230.0 1.610
C CA 469.0 1.409
C CB 447.0 1.419
CT NS 337.0 1.475
CA CT 317.0 1.510
CA N2 481.0 1.340
CC NA 422.0 1.385
CS CT 317.0 1.495
S S 166.0 2.038
H N 434.0 1.010
CC NB 410.0 1.394
CT HP 340.0 1.090
CS CW 546.0 1.352
O2 P 525.0 1.480
CM HA 367.0 1.080
CT OS 320.0 1.410
CB CB 520.0 1.370
C CM 410.0 1.444
CK H5 367.0 1.080
CK NB 529.0 1.304
CA H4 367.0 1.080
H N2 434.0 1.010
H N3 434.0 1.010
CM NS 448.0 1.365
C CT 317.0 1.522
CA NA 427.0 1.381
CT F 367.0 1.380
CA NC 483.0 1.339
CB CN 447.0 1.419
CN NA 428.0 1.380
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2+UB
!
!atom types Theta0 Ktheta1 Ktheta2 Ktheta3
CR NB CV 117.00 70.0 0.0 0.0 0.0 0.0
CV CC NA 120.00 70.0 0.0 0.0 0.0 0.0
CA CB CB 117.30 63.0 0.0 0.0 0.0 0.0
H1 CT OH 109.50 50.0 0.0 0.0 0.0 0.0
CT CT H1 109.50 50.0 0.0 0.0 0.0 0.0
CT CT H2 109.50 50.0 0.0 0.0 0.0 0.0
H5 CR NA 120.00 35.0 0.0 0.0 0.0 0.0
H1 CT NS 109.50 50.0 0.0 0.0 0.0 0.0
CB NC CQ 111.00 70.0 0.0 0.0 0.0 0.0
CA NC CB 112.20 70.0 0.0 0.0 0.0 0.0
CC NA CR 120.00 70.0 0.0 0.0 0.0 0.0
H5 CR NB 120.00 35.0 0.0 0.0 0.0 0.0
CB CA HA 120.00 35.0 0.0 0.0 0.0 0.0
C NS H 119.20 30.0 0.0 0.0 0.0 0.0
CS CT CT 115.60 63.0 0.0 0.0 0.0 0.0
HW HW OW 127.74 0. 0.0 0.0 0.0 0.0
CA CA H4 120.00 35.0 0.0 0.0 0.0 0.0
CM CA N2 120.10 70.0 0.0 0.0 0.0 0.0
CT SH HS 96.00 43.0 0.0 0.0 0.0 0.0
C NA CA 125.20 70.0 0.0 0.0 0.0 0.0
NS CB NC 126.20 70.0 0.0 0.0 0.0 0.0
O2 P OH 108.23 45.0 0.0 0.0 0.0 0.0
C CT N 110.10 63.0 0.0 0.0 0.0 0.0
CT C N 116.60 70.0 0.0 0.0 0.0 0.0
N C O 122.90 80.0 0.0 0.0 0.0 0.0
C CA HA 120.00 35.0 0.0 0.0 0.0 0.0
C CT CT 111.10 63.0 0.0 0.0 0.0 0.0
CM CM HA 119.70 35.0 0.0 0.0 0.0 0.0
CT C O 120.40 80.0 0.0 0.0 0.0 0.0
O C OH 126.00 80.0 0.0 0.0 0.0 0.0
H1 CT OS 109.50 50.0 0.0 0.0 0.0 0.0
CA CB CN 116.20 63.0 0.0 0.0 0.0 0.0
C CT N3 111.20 80.0 0.0 0.0 0.0 0.0
NS C NA 115.40 70.0 0.0 0.0 0.0 0.0
CR NA H 120.00 30.0 0.0 0.0 0.0 0.0
CB NS CK 105.40 70.0 0.0 0.0 0.0 0.0
CA CN NA 132.80 70.0 0.0 0.0 0.0 0.0
CC CW H4 120.00 35.0 0.0 0.0 0.0 0.0
N2 CA N2 120.00 70.0 0.0 0.0 0.0 0.0
C NA C 126.40 70.0 0.0 0.0 0.0 0.0
H4 CW NA 120.00 35.0 0.0 0.0 0.0 0.0
NS C NC 118.60 70.0 0.0 0.0 0.0 0.0
CK NS CT 128.80 70.0 0.0 0.0 0.0 0.0
CT CC CV 120.00 70.0 0.0 0.0 0.0 0.0
CN CA HA 120.00 35.0 0.0 0.0 0.0 0.0
CC CW NA 120.00 70.0 0.0 0.0 0.0 0.0
CT CC CW 120.00 70.0 0.0 0.0 0.0 0.0
C N CT 121.90 50.0 0.0 0.0 0.0 0.0
CC CT HC 109.50 50.0 0.0 0.0 0.0 0.0
HP CT N3 109.50 50.0 0.0 0.0 0.0 0.0
C OH HO 113.00 35.0 0.0 0.0 0.0 0.0
CA NC CQ 118.60 70.0 0.0 0.0 0.0 0.0
C N H 120.00 30.0 0.0 0.0 0.0 0.0
CT CT HC 109.50 50.0 0.0 0.0 0.0 0.0
CM CM NS 121.20 70.0 0.0 0.0 0.0 0.0
CA CA HA 120.00 35.0 0.0 0.0 0.0 0.0
C NA H 116.80 30.0 0.0 0.0 0.0 0.0
CA CT CT 114.00 63.0 0.0 0.0 0.0 0.0
CB CB NB 110.40 70.0 0.0 0.0 0.0 0.0
O2 P OS 108.23 100.0 0.0 0.0 0.0 0.0
CA NA H 118.00 30.0 0.0 0.0 0.0 0.0
C CT H1 109.50 50.0 0.0 0.0 0.0 0.0
C CM CM 120.70 63.0 0.0 0.0 0.0 0.0
H5 CK NB 123.05 35.0 0.0 0.0 0.0 0.0
CT C O2 117.00 70.0 0.0 0.0 0.0 0.0
CB CB NC 127.70 70.0 0.0 0.0 0.0 0.0
CA N2 H 120.00 35.0 0.0 0.0 0.0 0.0
C NS CM 121.60 70.0 0.0 0.0 0.0 0.0
CT CT N 109.70 80.0 0.0 0.0 0.0 0.0
CB NS CT 125.80 70.0 0.0 0.0 0.0 0.0
CT CT OH 109.50 50.0 0.0 0.0 0.0 0.0
CM CA NC 121.50 70.0 0.0 0.0 0.0 0.0
CT CT NS 109.50 50.0 0.0 0.0 0.0 0.0
C CB NB 130.00 70.0 0.0 0.0 0.0 0.0
CT S CT 98.90 62.0 0.0 0.0 0.0 0.0
OH P OS 102.60 45.0 0.0 0.0 0.0 0.0
CW NA H 120.00 30.0 0.0 0.0 0.0 0.0
CT CT S 114.70 50.0 0.0 0.0 0.0 0.0
NA C O 120.60 80.0 0.0 0.0 0.0 0.0
C CM CT 119.70 70.0 0.0 0.0 0.0 0.0
CC NB CR 117.00 70.0 0.0 0.0 0.0 0.0
C NS CT 117.60 70.0 0.0 0.0 0.0 0.0
H2 CT H2 109.50 35.0 0.0 0.0 0.0 0.0
NC C O 122.50 80.0 0.0 0.0 0.0 0.0
C CA CA 120.00 63.0 0.0 0.0 0.0 0.0
N2 CA NA 116.00 70.0 0.0 0.0 0.0 0.0
OS P OS 102.60 45.0 0.0 0.0 0.0 0.0
CT N CT 118.00 50.0 0.0 0.0 0.0 0.0
CS CW H4 120.00 35.0 0.0 0.0 0.0 0.0
CT CC NA 120.00 70.0 0.0 0.0 0.0 0.0
CA CM CM 117.00 63.0 0.0 0.0 0.0 0.0
CT S S 103.70 68.0 0.0 0.0 0.0 0.0
CT CC NB 120.00 70.0 0.0 0.0 0.0 0.0
N2 CA NC 119.30 70.0 0.0 0.0 0.0 0.0
HO OH P 108.50 45.0 0.0 0.0 0.0 0.0
CT CT HP 109.50 50.0 0.0 0.0 0.0 0.0
CA C OH 120.00 70.0 0.0 0.0 0.0 0.0
CT N2 H 118.40 35.0 0.0 0.0 0.0 0.0
CK NS H 128.80 30.0 0.0 0.0 0.0 0.0
CT CS CW 125.00 70.0 0.0 0.0 0.0 0.0
CS CW NA 108.70 70.0 0.0 0.0 0.0 0.0
H N2 H 120.00 35.0 0.0 0.0 0.0 0.0
CS CT HC 109.50 50.0 0.0 0.0 0.0 0.0
H1 CT N2 109.50 50.0 0.0 0.0 0.0 0.0
CT CT OS 109.50 50.0 0.0 0.0 0.0 0.0
CA CB NB 132.40 70.0 0.0 0.0 0.0 0.0
CN NA CW 111.60 70.0 0.0 0.0 0.0 0.0
NS CT OS 109.50 50.0 0.0 0.0 0.0 0.0
CM C O 125.30 80.0 0.0 0.0 0.0 0.0
CB NB CK 103.80 70.0 0.0 0.0 0.0 0.0
NA CR NA 120.00 70.0 0.0 0.0 0.0 0.0
H1 CT SH 109.50 50.0 0.0 0.0 0.0 0.0
CB CB NS 106.20 70.0 0.0 0.0 0.0 0.0
NA CR NB 120.00 70.0 0.0 0.0 0.0 0.0
H5 CK NS 123.05 35.0 0.0 0.0 0.0 0.0
CA CA CA 120.00 63.0 0.0 0.0 0.0 0.0
CC NA H 120.00 30.0 0.0 0.0 0.0 0.0
C CT HC 109.50 50.0 0.0 0.0 0.0 0.0
H4 CM NS 119.10 35.0 0.0 0.0 0.0 0.0
CA CA CB 120.00 63.0 0.0 0.0 0.0 0.0
F CT H1 109.50 35.0 0.0 0.0 0.0 0.0
CR NA CW 120.00 70.0 0.0 0.0 0.0 0.0
CT N3 CT 109.50 50.0 0.0 0.0 0.0 0.0
C CM H4 119.70 35.0 0.0 0.0 0.0 0.0
NS CK NB 113.90 70.0 0.0 0.0 0.0 0.0
CT OS CT 109.50 60.0 0.0 0.0 0.0 0.0
CN NA H 123.10 30.0 0.0 0.0 0.0 0.0
H1 CT H1 109.50 35.0 0.0 0.0 0.0 0.0
CT C OH 117.00 70.0 0.0 0.0 0.0 0.0
O C O 126.00 80.0 0.0 0.0 0.0 0.0
CB CA N2 123.50 70.0 0.0 0.0 0.0 0.0
CA CN CB 122.70 63.0 0.0 0.0 0.0 0.0
CB CS CT 128.60 70.0 0.0 0.0 0.0 0.0
H5 CQ NC 115.45 35.0 0.0 0.0 0.0 0.0
CA N2 CT 123.20 50.0 0.0 0.0 0.0 0.0
NS C O 120.90 80.0 0.0 0.0 0.0 0.0
CA C CA 120.00 63.0 0.0 0.0 0.0 0.0
HW OW HW 104.52 100. 0.0 0.0 0.0 0.0
CB CS CW 106.40 63.0 0.0 0.0 0.0 0.0
HC CT HC 109.50 35.0 0.0 0.0 0.0 0.0
O2 C O2 126.00 80.0 0.0 0.0 0.0 0.0
CB NS H 125.80 30.0 0.0 0.0 0.0 0.0
CA CT HC 109.50 50.0 0.0 0.0 0.0 0.0
H1 CT N 109.50 50.0 0.0 0.0 0.0 0.0
NC CQ NC 129.10 70.0 0.0 0.0 0.0 0.0
CW CC NA 120.00 70.0 0.0 0.0 0.0 0.0
CM CM CT 119.70 70.0 0.0 0.0 0.0 0.0
CS CB CA 134.90 63.0 0.0 0.0 0.0 0.0
CT N3 H 109.50 50.0 0.0 0.0 0.0 0.0
CM NS CT 121.20 70.0 0.0 0.0 0.0 0.0
CW CC NB 120.00 70.0 0.0 0.0 0.0 0.0
CA CM H4 123.30 35.0 0.0 0.0 0.0 0.0
HS SH HS 92.07 35.0 0.0 0.0 0.0 0.0
CT OS P 120.50 100.0 0.0 0.0 0.0 0.0
H N3 H 109.50 35.0 0.0 0.0 0.0 0.0
CM NS H 121.20 30.0 0.0 0.0 0.0 0.0
CA CA CN 120.00 63.0 0.0 0.0 0.0 0.0
O2 P O2 119.90 140.0 0.0 0.0 0.0 0.0
C CT HP 109.50 50.0 0.0 0.0 0.0 0.0
H2 CT NS 109.50 50.0 0.0 0.0 0.0 0.0
CC CV H4 120.00 35.0 0.0 0.0 0.0 0.0
H1 CT S 109.50 50.0 0.0 0.0 0.0 0.0
CC CT CT 113.10 63.0 0.0 0.0 0.0 0.0
C CM HA 119.70 35.0 0.0 0.0 0.0 0.0
H4 CV NB 120.00 35.0 0.0 0.0 0.0 0.0
CT CT CT 109.50 40.0 0.0 0.0 0.0 0.0
CB CA H4 120.00 35.0 0.0 0.0 0.0 0.0
C CB CB 119.20 63.0 0.0 0.0 0.0 0.0
H N H 120.00 35.0 0.0 0.0 0.0 0.0
CT CT N2 111.20 80.0 0.0 0.0 0.0 0.0
CC CV NB 120.00 70.0 0.0 0.0 0.0 0.0
CT CT N3 111.20 80.0 0.0 0.0 0.0 0.0
HP CT HP 109.50 35.0 0.0 0.0 0.0 0.0
CB C O 128.80 80.0 0.0 0.0 0.0 0.0
CB C NA 111.30 70.0 0.0 0.0 0.0 0.0
CA CA CT 120.00 70.0 0.0 0.0 0.0 0.0
C NC CA 120.50 70.0 0.0 0.0 0.0 0.0
CT CT SH 108.60 50.0 0.0 0.0 0.0 0.0
P OS P 120.50 100.0 0.0 0.0 0.0 0.0
CM CT HC 109.50 50.0 0.0 0.0 0.0 0.0
CM C NA 114.10 70.0 0.0 0.0 0.0 0.0
CB CA NC 117.30 70.0 0.0 0.0 0.0 0.0
F CT F 109.10 77.0 0.0 0.0 0.0 0.0
H2 CT OS 109.50 50.0 0.0 0.0 0.0 0.0
CM CM H4 119.70 35.0 0.0 0.0 0.0 0.0
CS CB CN 108.80 63.0 0.0 0.0 0.0 0.0
NA CA NC 123.30 70.0 0.0 0.0 0.0 0.0
CT OH HO 108.50 55.0 0.0 0.0 0.0 0.0
CT N H 118.04 30.0 0.0 0.0 0.0 0.0
CB CN NA 104.40 70.0 0.0 0.0 0.0 0.0
CA CM HA 123.30 35.0 0.0 0.0 0.0 0.0
DIHEDRALS
!
!V(dihedral) = sum [kn cos(phin -dn)]
!
!atom types k1 k2 k3 theta1 theta2 theta3
X CA CB X 0.0 3.50000000 0.0 0.0 180.0 0.0
X CT SH X 0.0 0.0 0.25000000 0.0 0.0 0.0
X CA NA X 0.0 1.50000000 0.0 0.0 180.0 0.0
X CA N2 X 0.0 2.40000000 0.0 0.0 180.0 0.0
X CT N X 0.0 0.00000000 0.0 0.0 0.0 0.0
X CC CT X 0.0 0.00000000 0.0 0.0 0.0 0.0
N CT C N 0.75000000 0.0 0.0 180.0 0.0 0.0
X C CA X 0.0 3.62500000 0.0 0.0 180.0 0.0
X OH P X 0.0 0.0 0.25000000 0.0 0.0 0.0
H N C O 2.00000000 0.0 0.0 0.0 0.0 0.0
X CS CW X 0.0 6.52500000 0.0 0.0 180.0 0.0
X CW NA X 0.0 1.50000000 0.0 0.0 180.0 0.0
X C CT X 0.0 0.00000000 0.0 0.0 0.0 0.0
C N CT C 0.0 0.20000000 0.0 0.0 180.0 0.0
OH CT CT OH 0.0 1.00000000 0.0 0.0 0.0 0.0
X C NS X 0.0 1.45000000 0.0 0.0 180.0 0.0
X CR NB X 0.0 5.00000000 0.0 0.0 180.0 0.0
X CA CN X 0.0 3.62500000 0.0 0.0 180.0 0.0
X CB NC X 0.0 4.15000000 0.0 0.0 180.0 0.0
CT CT N C 0.53000000 0.0 0.0 0.0 0.0 0.0
X CK NS X 0.0 1.70000000 0.0 0.0 180.0 0.0
X CT N2 X 0.0 0.0 0.00000000 0.0 0.0 0.0
OH P OS CT 0.0 1.20000000 0.0 0.0 0.0 0.0
X C CM X 0.0 2.17500000 0.0 0.0 180.0 0.0
X CS CT X 0.0 0.00000000 0.0 0.0 0.0 0.0
X CC NA X 0.0 1.40000000 0.0 0.0 180.0 0.0
OS CT NS CK 2.50000000 0.0 0.0 0.0 0.0 0.0
X C CB X 0.0 3.00000000 0.0 0.0 180.0 0.0
X CN NA X 0.0 1.52500000 0.0 0.0 180.0 0.0
X CT OS X 0.0 0.0 0.38333333 0.0 0.0 0.0
OS CT NS CM 2.50000000 0.0 0.0 0.0 0.0 0.0
X C NA X 0.0 1.35000000 0.0 0.0 180.0 0.0
X CT S X 0.0 0.0 0.33333333 0.0 0.0 0.0
OS P OS CT 0.0 1.20000000 0.0 0.0 0.0 0.0
X CB NS X 0.0 1.65000000 0.0 0.0 180.0 0.0
X CT OH X 0.0 0.0 0.16666667 0.0 0.0 0.0
CT CT C N 0.0 0.07000000 0.0 0.0 0.0 0.0
X CM CT X 0.0 0.0 0.00000000 0.0 0.0 0.0
X CT N3 X 0.0 0.0 0.15555556 0.0 0.0 0.0
X CM NS X 0.0 1.85000000 0.0 0.0 180.0 0.0
X CS CB X 0.0 1.67500000 0.0 0.0 180.0 0.0
X CA NC X 0.0 4.80000000 0.0 0.0 180.0 0.0
X CC NB X 0.0 2.40000000 0.0 0.0 180.0 0.0
X CC CV X 0.0 5.15000000 0.0 0.0 180.0 0.0
X CM CM X 0.0 6.65000000 0.0 0.0 180.0 0.0
X C OH X 0.0 0.90000000 0.0 0.0 180.0 0.0
X CB CB X 0.0 5.45000000 0.0 0.0 180.0 0.0
X CK NB X 0.0 10.00000000 0.0 0.0 180.0 0.0
OS CT CT OH 0.0 1.00000000 0.0 0.0 0.0 0.0
X CA CA X 0.0 3.62500000 0.0 0.0 180.0 0.0
X CV NB X 0.0 2.40000000 0.0 0.0 180.0 0.0
X C N X 0.0 2.50000000 0.0 0.0 180.0 0.0
X OS P X 0.0 0.0 0.25000000 0.0 0.0 0.0
X CA CT X 0.0 0.00000000 0.0 0.0 0.0 0.0
CT S S CT 0.0 0.0 0.60000000 0.0 0.0 0.0
X CQ NC X 0.0 6.80000000 0.0 0.0 180.0 0.0
X CB CN X 0.0 3.00000000 0.0 0.0 180.0 0.0
X CC CW X 0.0 5.37500000 0.0 0.0 180.0 0.0
OS CT CT OS 0.0 1.00000000 0.0 0.0 0.0 0.0
X CR NA X 0.0 2.32500000 0.0 0.0 180.0 0.0
X CA CM X 0.0 2.55000000 0.0 0.0 180.0 0.0
X C NC X 0.0 4.00000000 0.0 0.0 180.0 0.0
X CB NB X 0.0 2.55000000 0.0 0.0 180.0 0.0
X CT CT X 0.0 0.0 0.15555556 0.0 0.0 0.0
CT CT OS CT 0.0 0.10000000 0.0 0.0 180.0 0.0
X CT NS X 0.0 0.00000000 0.0 0.0 0.0 0.0
IMPROPER
!
!V(improper) = kn(phio-phin)**n
!
!atom types k1 k2 k3 theta1 theta2 theta3
X X CA H5 0.0 1.10000000 0.0 0.0 180.0 0.0
X X CQ H5 0.0 1.10000000 0.0 0.0 180.0 0.0
CA CA C OH 0.0 1.10000000 0.0 0.0 180.0 0.0
CB NC CA N2 0.0 1.10000000 0.0 0.0 180.0 0.0
X X C O 0.0 10.50000000 0.0 0.0 180.0 0.0
CA CA CA CT 0.0 1.10000000 0.0 0.0 180.0 0.0
NA NC CA N2 0.0 1.10000000 0.0 0.0 180.0 0.0
X N2 CA N2 0.0 10.50000000 0.0 0.0 180.0 0.0
NA CV CC CT 0.0 1.10000000 0.0 0.0 180.0 0.0
NA CW CC CT 0.0 1.10000000 0.0 0.0 180.0 0.0
X X N H 0.0 1.00000000 0.0 0.0 180.0 0.0
X X CW H4 0.0 1.10000000 0.0 0.0 180.0 0.0
X X NA H 0.0 1.00000000 0.0 0.0 180.0 0.0
X X N2 H 0.0 1.00000000 0.0 0.0 180.0 0.0
X X CM HA 0.0 1.10000000 0.0 0.0 180.0 0.0
C CM CM CT 0.0 1.10000000 0.0 0.0 180.0 0.0
CM C CM CT 0.0 1.10000000 0.0 0.0 180.0 0.0
X X CR H5 0.0 1.10000000 0.0 0.0 180.0 0.0
CM C NS CT 0.0 1.00000000 0.0 0.0 180.0 0.0
CK CB NS CT 0.0 1.00000000 0.0 0.0 180.0 0.0
X X CK H5 0.0 1.10000000 0.0 0.0 180.0 0.0
CW CB CS CT 0.0 1.10000000 0.0 0.0 180.0 0.0
X X CM H4 0.0 1.10000000 0.0 0.0 180.0 0.0
X CT N CT 0.0 1.00000000 0.0 0.0 180.0 0.0
NC CM CA N2 0.0 1.10000000 0.0 0.0 180.0 0.0
X O2 C O2 0.0 10.50000000 0.0 0.0 180.0 0.0
X X CA HA 0.0 1.10000000 0.0 0.0 180.0 0.0
X X CV H4 0.0 1.10000000 0.0 0.0 180.0 0.0
NB CW CC CT 0.0 1.10000000 0.0 0.0 180.0 0.0
CT O C OH 0.0 10.50000000 0.0 0.0 180.0 0.0
X X CA H4 0.0 1.10000000 0.0 0.0 180.0 0.0
NONBONDED
!
!V(nonbonded) = LJ
!
!!atom ignored epsilon sigma
NB 0.0 0.17 3.25
C 0.0 0.086 3.4
NE 0.0 0.17 3.25
ND1 0.0 0.17 3.25
Rb 0.0 0.00017 5.269
ND2 0.0 0.17 3.25
F 0.0 0.061 3.12
H 0.0 0.0157 1.07
I 0.0 0.4 4.19
HA 0.0 0.015 2.60
K 0.0 0.000328 2.658
HC 0.0 0.0157 2.65
NE1 0.0 0.17 3.25
NE2 0.0 0.17 3.25
N 0.0 0.17 3.25
O 0.0 0.21 2.959
OH 0.0 0.2104 3.06773619
P 0.0 0.2 3.743
IB 0.0 0.1 8.9
S 0.0 0.25 3.57
Li 0.0 0.0183 2.03
HO 0.0 0.02 0.9
HP 0.0 0.0157 1.96
NZ 0.0 0.17 3.25
OS 0.0 0.17 3.0
HS 0.0 0.0157 1.07
CA 0.0 0.086 3.40
CB 0.0 0.086 3.40
IM 0.0 0.1 4.40
OW 0.0 0.152 3.15
CC 0.0 0.086 3.40
HW 0.0 0.05 1.07
CD 0.0 0.086 3.40
IP 0.0 0.00277 3.33
CK 0.0 0.086 3.33
NH1 0.0 0.17 3.25
CM 0.0 0.086 3.40
N* 0.0 0.17 3.25
NH2 0.0 0.17 3.25
CN 0.0 0.086 3.4
CQ 0.0 0.086 3.4
CR 0.0 0.086 3.4
CS 0.0 0.086 3.4
CT 0.0 0.1094 3.4
N1 0.0 0.17 3.25
N2 0.0 0.17 3.25
CV 0.0 0.086 3.4
N3 0.0 0.17 3.25
CW 0.0 0.086 3.4
SH 0.0 0.25 3.57
CX 0.0 0.086 3.40
CY 0.0 0.086 3.40
H1 0.0 0.0157 2.47
O2 0.0 0.21 2.96
H2 0.0 0.0157 2.29
H3 0.0 0.0157 2.12
H4 0.0 0.015 2.51
H5 0.0 0.015 2.42
NA 0.0 0.17 3.25
C* 0.0 0.08 3.4