[gmx-users] site-site Coulombic force

Mark Abraham mark.j.abraham at gmail.com
Tue Jun 11 09:27:16 CEST 2013

Not directly. Code that permitted doing so during the actual simulation
would be far too inefficient. You can use tpbconv and trjconv to make
matching subsets of your .tpr and output trajectory, and pass those through
mdrun -rerun. Or, depending what you actually want, you may need to make an
.mdp file with energy groups to generate an equivalent .tpr, from which to
make the subset.


On Mon, Jun 10, 2013 at 1:32 PM, biki <bikramjit_101 at yahoo.com> wrote:

> Hi all,
> Is it possible in GROMACS to print  the individual site-site Coulombic
> force along with respective co-ordinates of the sites in each time step as
> output e.g. for simulation of rigid water.
> Thanks,
> Best regards
> Biki
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