[gmx-users] Number of ligand contacts over the trajectories

[anu chandra]

Thanks a lot for reply.


On Mon, Oct 14, 2013 at 12:34 PM, bipin singh <bipinelmat at gmail.com> wrote:

> g_mindist with -on and -d option.
>
>
> On Mon, Oct 14, 2013 at 11:37 AM, anu chandra <anu80125 at gmail.com> wrote:
>
> > Dear Gromacs users,
> >
> > I am working with protein-ligand interaction. I would like to calculate
> the
> > number of contacts ligand make with the protein within a specific cut
> off (
> > say within 3.5 to 4.5 angstroms), along the simulation trajectories. Is
> > there any Gromacs analysis script, which can help me with doing this
> > calculation?
> >
> > Thanks in advance
> >
> > Regards
> > Anu
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>
> --
> *-----------------------
> Thanks and Regards,
> Bipin Singh*
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