[gmx-users] Replica Exchange for surface tension

[Justin Lemkul]

On 3/28/17 12:43 PM, gozde ergin wrote:
> I have a mixed system of SDS and cocobetaine on water surface.
> I estimated the surface tension of SDS on water surface and cocabetaine on surface tension separately and correctly (comparing with experimental results).
> However I could not estimate the correct surface tension for SDS-cocobetaine mix in even 150 ns simulation.
> Do you think replica exchange simulation would help me to estimate the correct surface tension of mixed system?
> Do you have any idea why I failed in estimating the mixed system surface tension?
>

If a physical model fails to produce known physical properties, the problem is 
often the model itself.  I'd suspect the force field parameters first.  What is 
the source of your parameters?

Replica exchange helps you get over large barriers to improve sampling, but I 
doubt that's useful here in a mixture of small molecules.

-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 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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

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