[gmx-developers] comb-rule=2 support for forcetable

Erik Lindahl erik.lindahl at gmail.com
Sat Nov 30 10:08:55 CET 2019

Hi Yu,

That won't really require any changes in the code.

First, the reason we can't "support" it is that force field Lennard-Jones
parameters have been determined for a specific set of combination rules and
cutoffs, and when you change the combination rules you will change the
result of the simulation. How good or bad that is depends on what you are
doing, but it's something you'd have to determine and be ready to defend
when publishing.

Having said that, if you absolutely want to change the setting for a
particular force field, you can just edit the value in the force field
file. I would strongly advise making a copy of the entire force field
directory and changing its name to reflect this, so you don't forget and
have an altered installed version of the force field ruin other simulations



On Sat, Nov 30, 2019 at 3:11 AM Du, Yu <duyu at sioc.ac.cn> wrote:

> Dear GMX Developers,
> The force table function (src/gromacs/tables/) in GROMACS is a magic, it
> helps to achieve a lot of work.
> Could you please support it in comb-rule=2 for AMBER and CHARMM FF?
> Sincerely,
> Yu
> --
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Erik Lindahl <erik.lindahl at dbb.su.se>
Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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