[gmx-users] How to convert a gromacs trajectory to Desmond trajectory format

Mark Abraham Mark.Abraham at anu.edu.au
Fri Oct 28 02:49:27 CEST 2011

On 28/10/2011 11:21 AM, Sanku M wrote:
> Do you mean converting the gromacs trajectory into pdb file and using 
> vmd to convert the pdb into desmond trajectory ?

That's one possibility, yes. Or if VMD can natively write Desmond 
format, you can link GROMACS with VMD libraries and write directly to 
Desmond format, I suspect.

> ------------------------------------------------------------------------
> *From:* Mark Abraham <Mark.Abraham at anu.edu.au>
> *To:* Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Thursday, October 27, 2011 7:16 PM
> *Subject:* Re: [gmx-users] How to convert a gromacs trajectory to 
> Desmond trajectory format
> On 28/10/2011 9:46 AM, Sanku M wrote:
>> Hi,
>>     I was looking for some way out for converting the 
>> trajectory-files back and forth between two softwares between gromacs 
>> and Desmond.
>> More specifically, if I run a simulation for a particular system 
>> using gromacs 4.5.4 , how can I convert it into Desmond trajectory 
>> file format ?
> There are so many interconversion tools that there must be some 
> intermediate format that both can read and write. At worst, PDB.
> Mark
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