[gmx-users] Fw: query regarding pdb2gmx program for protein with metal and a ligand
Mark.Abraham at anu.edu.au
Tue Mar 23 14:05:53 CET 2010
On 23/03/2010 10:43 PM, sonali dhindwal wrote:
> --- On *Sun, 21/3/10, sonali dhindwal /<sonali11dhindwal at yahoo.co.in>/*
> From: sonali dhindwal <sonali11dhindwal at yahoo.co.in>
> Subject: query regarding pdb2gmx program for protein with metal and
> a ligand
> To: mailman at gromacs.org
> Date: Sunday, 21 March, 2010, 1:43 PM
> Hello Sir/Madam,
> I am new to Gromacs, and o want to run molecular dynamics study for
> analysis of my modelled protein which consist of a Metal Mn and a
> Ligand in it.
> But whenever I run the first step of generation of topology file
> through pdb2gmx program, I am getting error msg that
> Fatal error:
> Residue 'MN' not found in residue topology database
> So, the program fails, and I cant move forward.
> I tried by deleting metal and ligand from my protein, then it is
> working, but I have to consider Metal and ligand.
> I searched on google also, regarding this error, but couldnt get
> through this problem, so please help.
> Thanks in advance.
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