[gmx-users] lincs warning

Justin Lemkul jalemkul at vt.edu
Tue Mar 14 13:20:05 CET 2017

On 3/14/17 2:57 AM, fatemeh ramezani wrote:
> Dear gmx usersplease help me if you know how can I change lincs warning threshold in mdp file or in command?

The .mdp option is lincs-warnangle but you should not be toying with this option 
just to make errors go away; LINCS warnings indicate a severe physical problem 
in the system.  If you make the algorithm more permissive, you likely allow for 
nasty, unphysical distortion even if the run "finishes."



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


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