vedat durmaz wrote:
dear gromacsters,
does anyone know a way to tell gromacs which molecule's coordinates to
write to the output file which should be as small as possible? i don't
need the solvent's coordinates for example.
starting run like:
grompp -f ../../md.mdp -c eq.gro -n index.ndx -p complex.top -o md.tpr
mpiexec -n 32 mdrun -v -deffnm md 2>&1
thanks a lot and best regards
See the "xtc_grps" keyword in the .mdp file. This will have no effect on the
output coordinate file, but will keep the .xtc trajectory small(er). It also
has no effect on your .trr file, so choose nstxout, nstvout, etc appropriately.
-Justin
vedat
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
