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86 lines
2 KiB
Text
86 lines
2 KiB
Text
&GLOBAL
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IOLEVEL SILENT
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PROJECT REF
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RUN_TYPE MD
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NPT_I
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STEPS 100
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TEMPERATURE 300
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TIMESTEP 2.0
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&BAROSTAT
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&END BAROSTAT
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&THERMOSTAT
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&NOSE
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LENGTH 3
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MTS 2
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TIMECON 100
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YOSHIDA 3
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&END NOSE
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&END THERMOSTAT
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&END MD
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&PRINT
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&CELL
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&EACH
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MD 2
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&END EACH
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&END CELL
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&FORCES
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&EACH
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MD 2
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&END EACH
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&END FORCES
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&TRAJECTORY
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&EACH
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MD 2
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&END EACH
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&END TRAJECTORY
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&END PRINT
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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STRESS_TENSOR ANALYTICAL
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&MM
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&FORCEFIELD
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&CHARGE
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ATOM Ar
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CHARGE 0.0
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS Ar Ar
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EPSILON 119.8
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RCUT [angstrom] 12.0
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SIGMA [angstrom] 3.4
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&END LENNARD-JONES
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&END NONBONDED
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&END FORCEFIELD
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&POISSON
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&EWALD
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EWALD_TYPE none
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&END EWALD
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&END POISSON
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&END MM
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&SUBSYS
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&CELL
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A 9.6310875301855674E+00 0.0000000000000000E+00 0.0000000000000000E+00
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B 0.0000000000000000E+00 9.6310875301855674E+00 0.0000000000000000E+00
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C 0.0000000000000000E+00 0.0000000000000000E+00 9.6310875301855674E+00
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&END CELL
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&COORD
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Ar -2.9801516326320010E-01 -1.3601907871663195E+00 5.5171130487752702E+00
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Ar 3.4149510515239569E+00 1.0652576364029100E+00 5.5460851143546490E+00
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Ar -4.8038262016805466E-01 4.9219660245739698E+00 5.4531759530226092E+00
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Ar 4.3899163615664634E+00 6.3696825498493626E+00 4.7705625410379264E+00
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Ar -5.2621394328845272E-01 1.1638196685656448E+00 -5.1719754234841919E-01
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Ar 3.9341474087017749E+00 -1.1516822001738987E+00 -3.0662688763800350E-01
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Ar 1.4455908175038696E+00 4.1262301758627968E+00 -4.7434313907940118E-01
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Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01
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&END COORD
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&TOPOLOGY
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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