[gmx-users] can we schedule it?

Albert mailmd2011 at gmail.com
Tue Feb 12 15:45:48 CET 2013


  I've got a question for setting of .mdp file for MD productions. The 
.trr file is really huge if we are going to run longer MD simulations. 
In this case, I usually only consider generate .xtc file, but the 
velocity is missed for all steps except the last one.

  So I am just wondering, can specify some parameters in the .mdp file 
so that Gromacs can export a .gro file with velocity information every 
20 ns?

thank you very much

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