[gmx-users] Error in Energy Minimization
tsjerkw at gmail.com
Tue Jan 16 13:31:15 CET 2007
You didn't mention whether this was with or without solvent. This is
probably due to an error in your starting structure, and I advice to
check it carefully. Also, if you're running in solvent, check your
> Step= 57, Dmax= 4.3e-03 nm, Epot= -1.79963e+23 Fmax= inf, atom= 2
The only thing I don't really get is this potential energy. Can you
give more details about your system? Type of molecules, size, etc?
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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