[gmx-users] File editing - only one layer of water around a molecule

Teemu Murtola teemu.murtola at cbr.su.se
Fri Apr 13 18:20:24 CEST 2012

On Fri, Apr 13, 2012 at 18:30, Lara Bunte <lara.bunte at yahoo.de> wrote:
> Is there no way only to use the .pdb file? How do I create from a .pdb a rtp
> file. With pdb2gmx and than grompp?

You can also provide a .pdb file to the -s option of g_select. And you
don't need to provide a -f file in that case if you simply want to
analyze the coordinates in a single configuration of that .pdb file.

Best regards,

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