[gmx-users] customized pairtypes with OPLS/AA

Krzysztof Murzyn krzymu at gmail.com
Wed Aug 29 17:37:08 CEST 2012


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.


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