[gmx-users] customized pairtypes with OPLS/AA
jalemkul at vt.edu
Wed Aug 29 18:10:36 CEST 2012
On 8/29/12 11:37 AM, Krzysztof Murzyn wrote:
> I want to influence slightly the way VdW interactions are calculated by
> providing customized values of sigma/epsilon in [ pairtypes ]. I employ
> OPLS/AA. The section of my molecule definition looks like, say:
> [ pairtypes ]
> CT CT 1 0.33 0.2
> When I run grompp I get the following error message:
> Program grompp, VERSION 4.5.5
> Source code file: toppush.c, line: 857
> Fatal error:
> Atomtype CT not found
> What am I doing wrong? Overriding default definition of bondtypes,
> angletypes, or dihedraltypes works just fine.
All of those are bonded terms and use atomtype names that are translated from
their opls_* equivalents. In ffnonbonded.itp, you need to use opls_* atomtypes.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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