[gmx-users] which force file has parameters for creatine md simulations
ZHAO0139 at e.ntu.edu.sg
Fri Nov 5 11:05:40 CET 2010
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Olga Ivchenko [olga.ivchenko at gmail.com]
Sent: Friday, November 05, 2010 6:02 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] which force file has parameters for creatine md simulations
I want to do molecular dynamics with creatine. But I can not transform creatine pdb file downloaded from drugbank to gromac topology file using command: pdb2gmx -f
Please can you write me if there is a force filed for which creatine parameters are already exist and I can use this forcefield for simulations?
I have attached pdb file.
Thanks in advance,
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