[gmx-users] [Fwd: Question about CHARMM trj to GROMACS trj]

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 28 16:11:38 CEST 2007

-------- Original Message --------
Subject: Question about CHARMM trj to GROMACS trj
Date: Wed, 28 Mar 2007 10:07:32 -0400
From: Hwankyu Lee <leehk at umich.edu>
To: mark.abraham at anu.edu.au

Dear Dr. Abraham,

Thank you very much for your answer below. As you suggested, pdb file
can be compatible, but it will be better to have .xtc files in order to
analyze trajectories with enough sampling (10~20ns). Is there any way
we can do that? How can I analyze 10-20ns trajectories using pdb files?


On Mar 27, 2007, at 3:06 PM, gmx-users-request at gromacs.org wrote:

Message: 4
Date: Wed, 28 Mar 2007 01:26:07 +1000
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] Converting CHARMM trajectories (.trj) to
	GROMACS	trajectories (.xtc)
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4609378F.2050505 at anu.edu.au>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Hwankyu Lee wrote:
Dear gmx-users,

I would like to analyze CHARMM trajectories in GROMACS, and wonder if
there are available scripts or tools to convert CHARMM traj to GROMACS
traj (.xtc).  I've searched the contributed software and forum
sections, and it looks like there is a script for that, but couldn't
find it.  If you can provide me scripts for that, it'll be appreciated.

I'm not aware of one... if it looks like there is a script for it, why
couldn't you find it? :-)

I think you should explore finding an intermediate format, like PDB,
through which you can convert one to the other - you will lose
precision, but that will not matter for analysis.


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