[gmx-users] Re: OPLS-AA: LJ problem? Atoms overlapping...
chriskrowan at gmail.com
Mon Jul 27 23:24:31 CEST 2009
Here are some more details:
My cg minimized structure has a distance of 0.3 Angstroms between Ag
and another atom of another molecule.
Changing all my Ag to hydrogens and running a cg still gives a
distance of 0.3 Angstroms.
I could also add that each Ag belongs to its own charge group, so they
should be "felt".
I've tried starting with a different geometry as well with similar results.
Files were modified as follows:
ffoplsaa.atp I added Silver as:
ffoplsaanb.itp I've added:
AG AG 47 107.8700 0.000 A 2.80455e-01 1.73304e-01
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