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This is an example of how to use the OPLSAA force-field in LAMMPS
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(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool)
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This example also shows how to use moltemplate in combination with PACKMOL.
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(PACKMOL is a useful program for generating atomic coordinates. In this example,
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moltemplate.sh is only used to create the topology, force-field and charges,
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and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
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Moltemplate can also be used for generating atomic coordinates, especially
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for mixing many small molecules together, as we do in this example. However
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I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
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In some other scenarios, such as protein solvation, PACKMOL does a much
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better job than moltemplate.)
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As of 2014-4-06, this code has not been tested for accuracy.
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(See the WARNING.TXT file.)
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To build the files which LAMMPS needs, follow the instructions in:
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To run LAMMPS with these files, follow these instructions: