[gmx-users] All water molecules inside protein

[Dawid das]

Thank you.

niedz., 3 lut 2019 o 11:47 David van der Spoel <spoel at xray.bmc.uu.se>
napisał(a):

> Den 2019-02-03 kl. 11:09, skrev Dawid das:
> > Dear Gromacs Users,
> >
> > I need to extract gro or pdb file with single snapshot from a trajectory
> > for a protein inside solvation box. In the output, I need whole protein
> > structure + all water molecules "inside" the protein. That could also
> mean
> > all water molecules within let's say 0.3 nm distance from any atom
> > belonging the protein. What is a simple and effective way to find only
> > those water molecules which are within 0.3 nm distance from protein,
> please?
> >
> > Best wishes,
> > Dawid Grabarek
> >
> gmx trjorder
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> http://www.icm.uu.se
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