[gmx-users] problems with pressure control when using implicit solvent

[Justin Lemkul]

On 3/12/15 9:32 PM, Ming Tang wrote:
> Thanks a lot, Justin.
>
> Do you think a cut-off distance of 2 is enough? I have no idea how big should I extend it to, however, I am trying some cases. If you are not too sure, I will update with you after I finish these cases. The implicit solvent algorithm limits the choice of cut-off method (only plain cut-off can be used).
>

In my experience, only infinite cutoffs are stable in implicit solvent, but it's 
been years since I explored that in any depth.

-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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