[gmx-users] constraint in Production

Justin Lemkul jalemkul at vt.edu
Wed Dec 4 14:13:20 CET 2013

On 12/3/13 11:43 AM, kiana moghaddam wrote:
> Dear Users
> I have a problem about production step in MD simulation. Can this step be run with constraints or unconstraints?

Whether or not you use constraints depends on whether you need them.  It is 
quite common to constrain at least the bonds involving H atoms to increase dt. 
The theory of constraints is discussed quite well in the manual and cited 
references therein.



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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