[gmx-users] coarse-grained model
leafyoung81-group at yahoo.com
Wed Jul 12 03:54:45 CEST 2006
Dongsheng Zhang wrote:
> 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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