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

rama david ramadavidgroup at gmail.com
Thu Oct 4 09:22:56 CEST 2012

Yes -x option ( please see mdrun -h )
You have  to specify it as the output is optiona l

if you use -deffnm all the output posses the same name ( generally I do
these one )
set the mdp file option properly to get appropriate saving  for xtc ( see
the manual for these one )

On Thu, Oct 4, 2012 at 12:40 PM, Albert <mailmd2011 at gmail.com> 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. 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<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
> Albert
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