On 7/2/16 8:11 PM, Ming Tang wrote:
Thanks Justin,
mdrun -rerun works. But I failed to fix it via gmx traj with this command:
gmx traj -f traj_comp.xtc -s topol.tpr -ox pullfx.xvg -of pullf.xvg -dt 400
error say .xtc file do not have force information.
Is the command I used correct?
No,
Thanks Justin,
mdrun -rerun works. But I failed to fix it via gmx traj with this command:
gmx traj -f traj_comp.xtc -s topol.tpr -ox pullfx.xvg -of pullf.xvg -dt 400
error say .xtc file do not have force information.
Is the command I used correct?
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On 7/1/16 6:28 PM, Ming Tang wrote:
Dear list,
I did SMD, but saved the pullx.xvg and pullf.xvg much less frequently compared
to the traj_comp.xtc. is it possible to get a more frequently written pull COM
coordinates and forces based on the traj_compxtc file I have?
Either use mdrun
Dear list,
I did SMD, but saved the pullx.xvg and pullf.xvg much less frequently compared
to the traj_comp.xtc. is it possible to get a more frequently written pull COM
coordinates and forces based on the traj_compxtc file I have?
Thank you,
Ming
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Dear list,
I did SMD, but saved the pullx.xvg and pullf.xvg much less frequently compared
to the traj_comp.xtc. is it possible to get a more frequently written pull COM
coordinates and forces based on the traj_compxtc file I have?
Thank you
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