On 4/10/2012 5:10 PM, Albert wrote:
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.
See
http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume
Mark
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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