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A summary of the question or discussion topic.
It is a common use case to want to modify OPLSAA.xml, but you're only interested in using a small subset of the forcefield.
While that is a great use case, and we do support it, we don't necessarily have great documentation for how to go about that. So I'm going to put a little block of code showing this behavior, so future users can potentially see for themselves how to do this using GMSO commands.
importgmsofromgmso.parameterizationimportapplyimportmbuildasmbff=gmso.ForceField("oplsaa") # loads full 1000 atomtype forcefieldmolecule=mb.load("CC, smiles=True) # example ethane molecule, can be whatever you wanttopology=molecule.to_gmso()
parameterized_topology=apply(topology, ff, identify_connections=True) # gets angles and dihedrals tooparameterized_topology.write_forcefield("ethane.xml") # this file will be saved locally and contain on the parameters from opls that were used in ethane.xml. # Please note that this will be in the GMSO format, not the Foyer format.
The text was updated successfully, but these errors were encountered:
A summary of the question or discussion topic.
It is a common use case to want to modify OPLSAA.xml, but you're only interested in using a small subset of the forcefield.
While that is a great use case, and we do support it, we don't necessarily have great documentation for how to go about that. So I'm going to put a little block of code showing this behavior, so future users can potentially see for themselves how to do this using GMSO commands.
The text was updated successfully, but these errors were encountered: