[gmx-users] can we generate .xtc file directly from mdrun?

Albert mailmd2011 at gmail.com
Thu Oct 4 09:10:15 CEST 2012


hello:

   I found that the .trr from mdrun output is really much huger than the 
.xtc file. However, most people would like to generate the .trr file and 
then convert it into .xtc file. I am just wondering can we generate the 
.xtc file directly from mdrun command like:

mdrun -s md.tpr -o md.xtc


I also found that the CHARMM36 FF (charmm36.ff_4.5.4_ref.tgz 
<http://www.gromacs.org/@api/deki/files/184/=charmm36.ff_4.5.4_ref.tgz>) 
in gromac website seems to be update, I am wondering is it the latest 
CHARMM37 FF?

THX
Albert



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