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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
