On 26/03/2010 2:57 AM, 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
This question is dealt with in the FAQ list. Check out
http://www.gromacs.org/Documentation/FAQs
Mark
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