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_St
...@gromacs.org] Im
Auftrag von Albert
Gesendet: Donnerstag, 4. Oktober 2012 09:45
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] can we generate .xtc file directly from mdrun?
On 10/04/2012 09:22 AM, rama david wrote:
> Yes -x option ( please see mdrun -h )
> You have to specify
On 10/04/2012 09:22 AM, rama david wrote:
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 m
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.xt
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