[gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time?
herbers at csi.tu-darmstadt.de
Mon Sep 20 15:42:01 CEST 2010
I have a question regarding potential forms used in GROMACS:
Is it possible to use the standard functional forms for the potentials and
tabulated ones at the same time?
The system I'm looking at is a molecule on a surface. And ideally I want to
tabulate the surface interactions and treat the rest of the interactions
(nonbonded inter- and intramolecular interactions between two molecules)
with simple combination rules. Is that possible? Or is it that once I
tabulate one interaction, I have to tabulate the others as well?
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