[gmx-users] which force file has parameters for creatine md simulations

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 5 11:34:20 CET 2010

#ZHAO LINA# wrote:
> http://davapc1.bioch.dundee.ac.uk/cgi-bin/prodrg_beta

The usual caveat applies:


The raw output of PRODRG is often quite unsatisfactory and inconsistent with any 
Gromos96 parameter set.


> lina
> ------------------------------------------------------------------------
> *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
> Dear All,
> 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,
> Olga


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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