[gmx-users] Energy minimisation
Dallas B. Warren
Dallas.Warren at vcp.monash.edu.au
Wed Dec 5 02:30:53 CET 2007
>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?
That is correct. So that full explains what you see occuring.
>I built up the gro file using editconf -f *.pdb file.
You need to specify the size of the box with editconf. Type "editconf
-h" and that will tell you the various options available. You will
probably need to do something like "editconf -f filename.pdb -o
filename.gro -box 2 2 2"
Dr. Dallas Warren
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9524
When the only tool you own is a hammer, every problem begins to resemble
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