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&GLOBAL | ||
RUN_TYPE MD | ||
PROJECT_NAME KCl | ||
PRINT_LEVEL medium | ||
&END GLOBAL | ||
|
||
&MOTION | ||
&MD | ||
ENSEMBLE NPT_I | ||
STEPS 40 | ||
TIMESTEP 1.0 | ||
TEMPERATURE 1070 | ||
&THERMOSTAT | ||
TYPE NOSE | ||
&NOSE | ||
TIMECON 100 | ||
&END NOSE | ||
&END THERMOSTAT | ||
&BAROSTAT | ||
PRESSURE 1.01325 | ||
TIMECON 100 | ||
&END BAROSTAT | ||
&END MD | ||
&TRAJECTORY | ||
&EACH | ||
MD 5 | ||
&END EACH | ||
&END TRAJECTORY | ||
&CELL | ||
&EACH | ||
MD 5 | ||
&END EACH | ||
&END CELL | ||
&VELOCITIES | ||
&EACH | ||
MD 5 | ||
&END EACH | ||
&END VELOCITIES | ||
&FORCES | ||
&EACH | ||
MD 5 | ||
&END EACH | ||
&END FORCES | ||
&STRESS | ||
&EACH | ||
MD 5 | ||
&END EACH | ||
&END STRESS | ||
&RESTART on | ||
&EACH | ||
MD 20 | ||
&END EACH | ||
&END RESTART | ||
&RESTART_HISTORY | ||
&EACH | ||
MD 20 | ||
&END EACH | ||
&END RESTART_HISTORY | ||
&END PRINT | ||
&END MOTION | ||
|
||
&FORCE_EVAL | ||
STRESS_TENSOR ANALYTICAL | ||
METHOD FIST | ||
&MM | ||
&FORCEFIELD | ||
&SPLINE | ||
R0_NB 0.1 | ||
EMAX_SPLINE 1.0E5 | ||
&END SPLINE | ||
&NONBONDED | ||
&BMHFTD | ||
ATOMS Cl Cl | ||
A 100.0 | ||
B 2.89128 | ||
C 4.88053 | ||
D 45.84421 | ||
BD 3.21254 | ||
RCUT 10.0 | ||
&END BMHFTD | ||
&BMHFTD | ||
ATOMS Cl K | ||
A 57.7 | ||
B 2.92907 | ||
C 1.10101 | ||
D 1.67438 | ||
BD 2.83459 2.83459 | ||
RCUT 10.0 | ||
&END BMHFTD | ||
&BMHFTD | ||
ATOMS K K | ||
A 54.5 | ||
B 2.94797 | ||
C 0.55731 | ||
D 0.55731 | ||
BD 2.83459 1.2 | ||
RCUT 10.0 | ||
&END BMHFTD | ||
&END NONBONDED | ||
&DIPOLE | ||
APOL 2.96369 | ||
ATOM Cl | ||
&DAMPING | ||
ATOM K | ||
BIJ 2.759 | ||
ORDER 4 | ||
CIJ 2.8 | ||
&END DAMPING | ||
&END DIPOLE | ||
&CHARGE | ||
ATOM Cl | ||
CHARGE -1.0 | ||
&END CHARGE | ||
&CHARGE | ||
ATOM K | ||
CHARGE 1.0 | ||
&END CHARGE | ||
&END FORCEFIELD | ||
&POISSON | ||
&EWALD | ||
EWALD_TYPE ewald | ||
ALPHA 0.35 | ||
GMAX 23 | ||
O_SPLINE 6 | ||
&MULTIPOLES | ||
MAX_MULTIPOLE_EXPANSION dipole | ||
POL_SCF conjugate_gradient | ||
EPS_POL 1.0E-6 | ||
MAX_IPOL_ITER 100 | ||
&END MULTIPOLES | ||
&END EWALD | ||
&END POISSON | ||
&END MM | ||
&SUBSYS | ||
&TOPOLOGY | ||
COORD_FILE_FORMAT xyz | ||
COORD_FILE_NAME KCl.xyz | ||
&END TOPOLOGY | ||
&CELL | ||
ABC 21.744 21.744 21.744 | ||
&END CELL | ||
&KIND K | ||
ELEMENT K | ||
MASS 39.098 | ||
&END KIND | ||
&KIND Cl | ||
ELEMENT Cl | ||
MASS 35.453 | ||
&END KIND | ||
&END SUBSYS | ||
&END FORCE_EVAL |
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200 | ||
generated by VMD | ||
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K 4.890000 10.050000 14.182000 | ||
K 12.690000 6.907000 5.770000 | ||
K 10.215000 13.146000 3.178000 | ||
K 12.272000 16.938000 4.510000 | ||
K 3.482000 3.339000 9.089000 | ||
K 2.732000 9.237000 18.608000 | ||
K 16.434999 20.367001 5.207000 | ||
K 18.232000 17.396999 11.884000 | ||
K 1.479000 3.442000 4.880000 | ||
K 7.306000 1.638000 19.340000 | ||
K 13.559000 5.277000 12.752000 | ||
K 21.245001 20.987000 7.393000 | ||
K 5.537000 14.511000 14.845000 | ||
K 4.764000 1.357000 13.049000 | ||
K 18.493000 12.211000 11.715000 | ||
K 13.144000 0.282000 7.193000 | ||
K 20.993000 12.377000 18.791000 | ||
K 13.473000 14.082000 0.754000 | ||
K 8.843000 13.332000 20.521999 | ||
K 4.598000 19.271999 9.502000 | ||
K 14.197000 15.397000 17.766001 | ||
K 12.504000 12.134000 6.802000 | ||
K 11.940000 4.177000 7.591000 | ||
K 18.933001 8.358000 17.039000 | ||
K 8.513000 11.504000 11.871000 | ||
K 1.744000 19.608999 3.239000 | ||
K 8.247000 5.537000 13.519000 | ||
K 0.818000 15.679000 21.139999 | ||
K 21.392000 12.832000 4.629000 | ||
K 11.813000 10.024000 14.282000 | ||
K 16.979000 8.820000 12.900000 | ||
K 4.006000 4.867000 12.584000 | ||
K 20.770000 6.659000 8.489000 | ||
K 19.958000 20.639999 0.118000 | ||
K 13.998000 8.464000 10.235000 | ||
K 1.852000 5.659000 16.688000 | ||
K 0.729000 6.605000 13.314000 | ||
K 20.777000 17.391001 5.531000 | ||
K 5.930000 16.861000 1.866000 | ||
K 6.888000 12.661000 7.959000 | ||
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K 7.633000 18.230000 19.235001 | ||
K 13.216000 7.692000 16.747999 | ||
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K 16.621000 17.285000 2.132000 | ||
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K 15.974000 7.022000 5.373000 | ||
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Cl 6.578000 1.970000 10.794000 | ||
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Cl 3.533000 6.884000 0.708000 | ||
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Cl 10.228000 4.636000 19.280001 | ||
Cl 17.270000 14.686000 9.483000 | ||
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Cl 14.798000 17.878000 17.804001 | ||
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