On 23/03/2010 10:43 PM, sonali dhindwal wrote:
See
http://www.gromacs.org/Documentation/How-tos/Parametrization#Exotic_species
Mark
--- On *Sun, 21/3/10, sonali dhindwal /<[email protected]>/*
wrote:
From: sonali dhindwal <[email protected]>
Subject: query regarding pdb2gmx program for protein with metal and
a ligand
To: [email protected]
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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