[gmx-users] Energy minimisation
jesbman at rediffmail.com
Tue Dec 4 08:36:32 CET 2007
What I see the difference between the .gro file given at the examples in the tutor directory and my own .gro file is that
the last lines gives 0.000 0.000 0.0000 in my file and in the examples it is not.
I assume it is the dimension of the box, isn' it?
I built up the gro file using editconf -f *.pdb file.
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