Hello I think what you need to do is use multiple tables. So you have one table for your CG-solvent interaction with itself and then another one for your CG-solvent (uncharged) interactions. (This second table would then just a tabulated version of the Lennard Jones interaction or whatever you are using.) This page might be of help:
http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials ciao Gareth On Wed, Sep 15, 2010 at 5:40 PM, Thomas Schlesier <[email protected]> wrote: > Dear Gromacs-User, > i want to try to simulate an atomistic molecule with CG-solvent (uncharged). > For the atomistic molecule i want to use the normal non-bonded interactions, > but for the CG-solvent interaction with itself and the molecule i need a > tabulated potential. > So my question is, is that possible to do in Gromacs? > I looked a little bit into the manual and it seems that tabulated potentials > use the 'vdw_type' and/or the 'coulomb_type' keyword, which i will need for > the normal interactions. > Greetings > Thomas > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
