[gmx-users] Frequency confout is updated

Jack Shultz js at drugdiscoveryathome.com
Wed Dec 16 15:49:19 CET 2009


I would like to setup a screensaver to visualize structures as we are
simulating them. We want to avoid slowing down the simulation
significantly. I found a solution that read pdb files. Is there a way
to reduce the frequency mdrun updates the confout.gro?

The structure file (-c) contains the coordinates and velocities of the last step
-c  confout.gro  Output  Structure file: gro g96 pdb

if I increase these values, does it write to these files less
frequently or are we stuck with the updating this structure every

nstxout: (100) [steps]
frequency to write coordinates to output trajectory file, the last
coordinates are always written
nstvout: (100) [steps]
frequency to write velocities to output trajectory, the last
velocities are always written



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