[gmx-users] Getting non-bonded forces from GROMACS

Mark Abraham mark.j.abraham at gmail.com
Tue Sep 24 18:57:57 CEST 2019


You can make a version of your topology without the bonded interactions,
regenerate the tpr and use gmx mdrun -rerun. But there is no force field
for which this is known to be useful for any purpose (ie correlate with
something physical). Additive force fields are not built to be decomposable
in this way.


On Tue, 24 Sep 2019 at 04:38, James <james at ryley.com> wrote:

> Hi,
> I am interested in getting only non-bonded force vectors on each atom in an
> MD run. I know "gmx traj -of" (or "gmx traj -af" -- what's the difference?)
> will output total forces on atoms, as will "gmx trajectory -of". But, is
> there a way to only get non-bonded forces?
> Sincerely,
> James Ryley
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