mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
285 lines
6.6 KiB
Text
285 lines
6.6 KiB
Text
&GLOBAL
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PROJECT pot_bond
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RUN_TYPE debug
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&END GLOBAL
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&DEBUG
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&END DEBUG
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&MOTION
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&MD
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ENSEMBLE NVE
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STEPS 1
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TEMPERATURE 298
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TIMESTEP 0.5
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&END MD
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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#####################################################
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&BEND
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#HAL2 CTL2 HAL2 35.500 109.00
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ATOMS HAL2 CTL2 HAL2
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K [kcalmol*rad^-2] 35.5
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THETA0 [deg] 109.00
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&END BEND
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&BEND
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#HAL3 CTL3 HAL3 35.500 108.40
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ATOMS HAL3 CTL3 HAL3
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K [kcalmol*rad^-2] 35.5
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THETA0 [deg] 108.40
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&END BEND
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&BEND
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#HAL2 CTL2 CTL3 34.600 110.10
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ATOMS HAL2 CTL2 CTL3
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K [kcalmol*rad^-2] 34.6
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THETA0 [deg] 110.10
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&END BEND
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&BEND
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#CTL2 CTL2 CTL3 58.000 115.00
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ATOMS CTL2 CTL2 CTL3
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K [kcalmol*rad^-2] 58.0
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THETA0 [deg] 115.00
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&END BEND
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&BEND
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#HAL3 CTL3 CTL2 34.600 110.10
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ATOMS HAL3 CTL3 CTL2
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K [kcalmol*rad^-2] 34.6
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THETA0 [deg] 110.10
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&END BEND
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&BEND
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#HAL2 CTL2 CTL2 26.500 110.10
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ATOMS HAL2 CTL2 CTL2
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K [kcalmol*rad^-2] 26.5
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THETA0 [deg] 110.10
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&END BEND
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#####################################################
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&BOND
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#CTL2 HAL2 309.00 1.111
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ATOMS CTL2 HAL2
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K [kcalmol*angstrom^-2] 309.0
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KIND CHARMM
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R0 [angstrom] 1.111
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&END BOND
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&BOND
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#CTL3 HAL3 322.00 1.111
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ATOMS CTL3 HAL3
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K [kcalmol*angstrom^-2] 322.0
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KIND CHARMM
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R0 [angstrom] 1.111
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&END BOND
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&BOND
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#CTL2 CTL2 222.500 1.530
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ATOMS CTL2 CTL2
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K [kcalmol*angstrom^-2] 222.5
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KIND CHARMM
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R0 [angstrom] 1.530
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&END BOND
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&BOND
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#CTL2 CTL3 222.500 1.528
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ATOMS CTL2 CTL3
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K [kcalmol*angstrom^-2] 222.5
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KIND CHARMM
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R0 [angstrom] 1.528
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&END BOND
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#####################################################
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&NONBONDED
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&LENNARD-JONES
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ATOMS HAL2 HAL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 HAL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 HAL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL2 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL2 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL3 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&END NONBONDED
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#####################################################
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&NONBONDED14
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&LENNARD-JONES
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ATOMS HAL2 HAL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 HAL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL2 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 HAL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS HAL3 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL2 CTL2
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL2 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS CTL3 CTL3
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EPSILON 0.0
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RCUT 9.0
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SIGMA 1.0
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&END LENNARD-JONES
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&END NONBONDED14
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#####################################################
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&TORSION
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#CTL3 CTL2 CTL2 CTL3 0.10 2 180.00
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ATOMS CTL3 CTL2 CTL2 CTL3
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K [kcalmol] 0.10
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M 2
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PHI0 [deg] 180.00
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&END TORSION
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&TORSION
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#CTL3 CTL2 CTL2 CTL3 0.15 4 0.00
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ATOMS CTL3 CTL2 CTL2 CTL3
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K [kcalmol] 0.15
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M 4
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PHI0 [deg] 0.00
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&END TORSION
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&TORSION
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#CTL3 CTL2 CTL2 CTL3 0.10 6 180.00
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ATOMS CTL3 CTL2 CTL2 CTL3
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K [kcalmol] 0.10
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M 6
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PHI0 [deg] 180.00
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&END TORSION
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&TORSION
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#HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00
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ATOMS HAL2 CTL2 CTL3 HAL3
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K [kcalmol] 0.16
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M 3
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PHI0 [deg] 0.00
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&END TORSION
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&TORSION
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#CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00
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ATOMS CTL2 CTL2 CTL3 HAL3
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K [kcalmol] 0.16
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M 3
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PHI0 [deg] 0.00
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&END TORSION
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&TORSION
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#CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00
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ATOMS CTL3 CTL2 CTL2 HAL2
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K [kcalmol] 0.19
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M 3
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PHI0 [deg] 0.00
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&END TORSION
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&TORSION
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#HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00
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ATOMS HAL2 CTL2 CTL2 HAL2
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K [kcalmol] 0.19
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M 3
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PHI0 [deg] 0.00
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&END TORSION
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#####################################################
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&END FORCEFIELD
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&POISSON
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&EWALD
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ALPHA .44
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EWALD_TYPE spme
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GMAX 24
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O_SPLINE 6
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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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ABC 24.955 24.955 24.955
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&END CELL
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&TOPOLOGY
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CHARGE_B
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COORDINATE pdb
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COORD_FILE_NAME sample_pdb/butane.pdb
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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