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

[Justin A. Lemkul]

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

The usual caveat applies:

http://www.gromacs.org/Downloads/Related_Software/PRODRG#Tips

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

-Justin

> 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
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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