[gmx-users] Debugging 'inconsistent shifts'

[Justin Lemkul]

On 1/14/15 4:44 PM, Kalev Takkis wrote:
> Hi, list!
>
> GROMACS complains about inconsistent shifts and suggests me to check my
> topology. I have so done, but the problem is not immediately obvious. How
> can I make it tell me exactly which atoms/bonds it finds faulty?
>

What were you doing when the error came up?  What was your exact command?  What 
is your system?

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================