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:
http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
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
Mark
Richard
On 13/08/2012 14:48, "Jim Kress" <jimkress...@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
fail?
Any advice/ suggestions would be appreciated.
Thanks.
Jim
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Only plain text messages are allowed!
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists