[gmx-users] OPLS-AA: LJ problem? Atoms overlapping...

Christopher Rowan chriskrowan at gmail.com
Mon Jul 27 20:04:40 CEST 2009


I'm using ffoplsaa with a new atom type (Ag) that I've included in the .atp
file, LJ parameters I've specified in the nb file.  My system topology I've
written by hand in an itp file.  The problem is that after any kind of run
the molecule penetrates the metal surface!  This shouldn't be happening.  I
had been using g45a3 quite successfully for the same system and everything
was working fine.  Do I need to do something different/special with oplsaa?
What am I missing?

Advice appreciated,
Chris Rowan
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