On 9/17/13 10:00 AM, HANNIBAL LECTER wrote:
Is there a way to constraint bonds of a part of the system while keeping
the other part flexible? For example for a simulation with two proteins, I
would like to constraint the bonds of one and would like to keep the other
flexible.
I would prefer to use LINCS to constraint the system
Set the constraints explicitly in the topology of one protein using a
[constraints] directive. Then set "constraints = none" in the .mdp file. The
constraints read from the topology will override the .mdp setting while leaving
all other bonds unconstrained.
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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