forked from lijiext/lammps
42 lines
2.1 KiB
Plaintext
42 lines
2.1 KiB
Plaintext
This folder contains several LAMMPS input scripts and a python module
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file py_pot.py to demonstrate the use of the pair style python.
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in.pair_python_melt:
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This is a version of the melt example using the python pair style. The first
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part of the output should have identical energies, temperature and pressure
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than the melt example. The following two sections then demonstrate how to
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restart with pair style python from a restart file and a data file.
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in.pair_python_hybrid:
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This versions shows how to mix regular pair styles with a python pair style.
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However, in this case both potentials are the same, so the energies and
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pressure in the output should be identical to that of the previous example.
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in.pair_python_spce:
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This input shows a simulation of small bulk water system with the SPC/E
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water potential. Since the python pair style does not support computing
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coulomb contributions, pair style hybrid/overload is used to combine
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the python style containing the Lennard-Jones part with the long-range coulomb.
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Same as for the previous example, it also showcases restarting.
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in.pair_python_table:
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This input demonstrates the use of using the python pair style to build
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a table file for use with pair style table. This will run much faster
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than the python pair style. This example tabulates the melt example from
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above. Note that tabulation is approximative, so the output will only
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agree with the melt result to some degree.
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in.pair_python_coulomb:
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This is another tabulation example, this time for the SPC/E water example
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with cutoff coulomb interactions.
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Please note, that tabulating long-range coulomb has a systematic error in
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forces and energies for all systems with bonds, angle and dihedrals.
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In this case, this will only affect the energies, since the water molecules
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are held rigid with fix shake. To enable long-range coulomb the coul/cut
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style needs to be replaced with coul/long, a suitable kspace style added
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and the pppm keyword added to the table pair style definition.
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in.pair_python_long:
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The final example shows how to combine long-range coulomb with tabulation
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for only the short range interactions via pair style hybrid/overlay.
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