[gmx-users] trajectory file formats
Mark.Abraham at anu.edu.au
Tue Aug 14 06:37:22 CEST 2012
On 14/08/2012 2:23 AM, Broadbent, Richard wrote:
> As these are binary files the formatting can be quite complex I would
> suggest using the library available here:
> This includes all the functions necessary to read/write these formats and is
> licensed under LGPL.
Or follow the code from write_traj() in src/mdlib/stat.c
> On 13/08/2012 14:48, "Jim Kress" <jimkress_58 at kressworks.org> wrote:
>> I have written a unique MD program and want to output a full-precision
>> trajectory containing coordinate, velocity, and force information in a .trr
>> or a .trj formatted file.
>> Where in the gromacs code can I find a description of the formats of these
>> files and an example of how they are written?
>> Alternately, I can write .gro files and append the force information in the
>> same format as the velocity information. Will the gromacs utilities ignore
>> the extra information in the generated .gro files or will it cause them to
>> Any advice/ suggestions would be appreciated.
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