[gmx-users] free energy calculations for reference state for constant pH MD simulations...

Justin Lemkul jalemkul at vt.edu
Mon Feb 10 22:24:04 CET 2014

On 2/10/14, 3:57 PM, Mehmet Ozbil wrote:
> Do you have a suggestion how can I solve it Justin?

The error message tells you exactly what the offending line is for the bonded 
interaction and you can easily check your math with regards to the charge. 
Without seeing the entire topology, I can offer nothing else.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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