[gmx-users] Conversion of gromacs trajectory file

[aiswarya.pawar at gmail.com]

Hi Justin,

Thank for the quick response. I would try out your script for the conversion.

Best,
Aiswarya
------Original Message------
From: Justin A. Lemkul
To: Aiswarya Pawar
To: Discussion list for GROMACS users
ReplyTo: jalemkul at vt.edu
Subject: Re: [gmx-users] Conversion of gromacs trajectory file
Sent: 24 Aug 2011 5:35 PM



aiswarya.pawar at gmail.com wrote:
> Hello Everyone,
> 
> Any idea how one can convert gromacs trajectory file to amber file. So as to use the amber tools.
> 

The key is finding a compatible intermediate that can be converted.  I've found 
that PDB format is pretty universal.  I have a script that does the opposite 
(mdcrd to .xtc) linked from my site:

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/scripts.html

It's a bit awkward, but does the job.  Perhaps you can reverse-engineer it for 
your purpose.

-Justin

-- 
========================================

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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