[gmx-users] more than 2 step*.pdb files?
gmx3 at hotmail.com
Wed Jun 4 15:57:01 CEST 2003
A parallel mdrun can indeed write multiple pairs of step*.pdb files.
I didn't think of this when I implemented it.
Each processor handles and constrains a different part of the system
and writes pdb files the constraining of its part of the system does not
It can not be put in one file, since the new coordinates are not
So for parallel runs the cpu number should be added to the file names.
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