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lammps/examples/python/in.pair_python_spce

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simplify class names in pair style python examples. add SPC/E water example
2017-05-17 19:48:15 +08:00
units real
atom_style full
read_data data.spce
a bunch refactoring changes in the python pair style and the examples - make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
2017-05-18 08:55:48 +08:00
pair_style hybrid/overlay coul/long 12.0 python 12.0
simplify class names in pair style python examples. add SPC/E water example
2017-05-17 19:48:15 +08:00
kspace_style pppm 1.0e-6
pair_coeff * * coul/long
a bunch refactoring changes in the python pair style and the examples - make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
2017-05-18 08:55:48 +08:00
pair_coeff * * python py_pot.LJCutSPCE OW NULL
simplify class names in pair style python examples. add SPC/E water example
2017-05-17 19:48:15 +08:00
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 1.0
neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0
thermo 10
run 100