[gmx-users] Q:DNA simulation,energy minimisation

Dallas Warren dallas.warren at vcp.monash.edu.au
Mon Jun 9 00:51:00 CEST 2003

>Steepest Descents did not converge in 15 steps
>Potential Energy  =          nan
>Maximum force:          inf]
>  any suggestions over what should be my next step?

Looks to me like there is some major atom overlaps in the .gro file.  May 
be a chain passing through a ring etc.

Catch ya,

Dr. Dallas Warren
Research Fellow
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 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.
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