[gmx-users] coarse-grained model
dong at pampas.chem.purdue.edu
Wed Jul 12 04:32:45 CEST 2006
Thank you very much.
I have three different monomers in my system, so I have 6 different
regular VMDs and 6 different 1-4 interactions. Could you please tell me
how to organize those table.xvg files?
energygrps = gp1 gp2 gp3 gp4 gp5 gp6 ... gp12
energygrp_table = A A B B C C A B A C B C A14 A14 B14 B14 C14 C14 A14
B14 A14 C14 B14 C14
If I set as the above, I wonder how gromacs know the last 6 table is for
All the best!
On Wed, 2006-07-12 at 09:54 +0800, Yang Ye wrote:
> mdrun -tablep
> 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!
> > Dongsheng
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