[gmx-users] proteins break up in simulation

[Justin Lemkul]

On 6/24/14, 11:07 PM, sunyeping wrote:
> Dear all,In my NPT explicit solvent simulation on the proteins with multiple chains, sometimes the protein can break up and its chains leave far from each other. We wonder if this is caused by the instability of the protein or improper simulation conditions. Could anyone give me some suggestions?Yeping
>

Normal consequence of 
http://www.gromacs.org/Documentation/Terminology/Periodic_Boundary_Conditions

-Justin

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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Baltimore, MD 21201

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

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