[gmx-users] ligand contact map

Teemu Murtola teemu.murtola at gmail.com
Fri Oct 16 11:03:51 CEST 2015


At least for some definitions of contacts, you can get what you want with
suitable use of gmx select. With a suitable selection that selects residues
that you consider to be in contact, and depending on what you want, -on,
-om, or -of should give you something useful.

Best regards,

On Fri, Oct 16, 2015, 09:05 Albert <mailmd2011 at gmail.com> wrote:

> Hello:
> I would like to calculate which residues does my ligand contact with
> during the MD simulation. I am just wondering is there any module for
> calculating ligand contact map?
> Thank you very much
> Albert
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