[gmx-users] GROMACS file formats

David van der Spoel spoel at xray.bmc.uu.se
Tue Jun 23 08:07:34 CEST 2009

Mark Abraham wrote:
> Santanu Ch wrote:
>> Hi,
>>      I am looking for the documentation of GROMACS trajectory output 
>> file format and
>> GROMACS .tpr file format. We have our own MD simualation program which 
>> is based on CHARMM.
>> We would like to make this program output simulation trajectories in 
>> GROMACS (so that we
>> can use some of the programs included in GROMACS for analysis).
>>    Google sends me to this blank page :
>> http://www.gromacs.org/documentation/reference/online/trr.html.
>>    I will appreciate if anyone can point me to the current website for 
>> this.
> During the transition period, prefixing "old" will mostly work: viz
> http://oldwww.gromacs.org/documentation/reference/online/trr.html
> I think the best/only source of documentation for the trr format will be 
> the source code.

Sorry about the website mess.

You may also want to look into the libxdrfile that we recently released. 
It allows you to read/write gromacs trajectories from your own code.

> Mark
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David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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