[gmx-users] add missing atom

Mark Abraham mark.abraham at anu.edu.au
Sat May 29 02:12:38 CEST 2010

----- Original Message -----
From: you zou <zou.you at live.com>
Date: Friday, May 28, 2010 14:41
Subject: [gmx-users] add missing atom
To: gmx-users at gromacs.org

> Hi everyone,

> I have one question about adding atoms that are missing in residue. This atom is OG in SER amino acid. I don't know how can I add this atom to my residue. If I have to add this atom manually how can I find coordinates of that? Or If there is server or software to do this I will be happy if you suggest me its.> 

There's no automated GROMACS tool, and I haven't used any other particular tool for the task. For just one atom + hydrogen, you're probably fine to guess approximate coordinates and use EM to fix it.


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