[gmx-users] customized pairtypes with OPLS/AA

[Krzysztof Murzyn]

Hi,

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.

Regards,
Krzysztof