[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:
>> 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 :
>> I will appreciate if anyone can point me to the current website for
> During the transition period, prefixing "old" will mostly work: viz
> 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.
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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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