[gmx-developers] use multiple tables for pair interactions

Dongsheng Zhang dong at pampas.chem.purdue.edu
Sun Jul 16 23:32:39 CEST 2006

Dear GMX developers,

I want to use a coarse grained model, which includes several tabulated
potentials for pair interactions, but no COUL term. Currently Gromacs
can only read one table for pair interactions. Could you please help me
modify the source code such that Gromacs can support multiple tables for
pair interactions?

Another way I am thinking to solve my problem is to fool gromacs to take
advantage of COUL term in VDWs table since my coarse grained model does
have COUL term. In other words, I put all pair interaction values in
COUL term in the regular VDWs tables (Gromacs can read multiple VDWs
tables), so when gromacs wants to calculate pair interaction energys,
gromacs will use the codes for calculate COUL energy by reading VDWs
tables. Here I need to modify the source code to change the flow. If you
think this is a good idea, could you please shine a light o tell me
where I need to modify in source code (where gromacs calculate the
nonbonded energies and forces)?

Thank you for your help!

All the best!


More information about the gromacs.org_gmx-developers mailing list