[gmx-users] coarse-grained model

Dongsheng Zhang dong at pampas.chem.purdue.edu
Wed Jul 12 01:22:57 CEST 2006

Hello, GMX users,

I have a coarse-grained model. Both 1-4 and regular vdw interaction are
tabulated, but no electrostatic interaction. Since there is no entry for
1-4 interaction in energy_table. I am thinking to fool gromacs by
treating 1-4 interactions as electrostatic interactions, in other words,
every time when 1-4 interaction energy needed, I will ask gromacs to
calculate COUL energy by reading energy_table. Does anyone know where
1-4 interaction is calculated and how I can switch it to calculate COUL
energy in the source code? Any help will be highly appreciated!

All the best!


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