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