[gmx-users] "Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off"

[Justin Lemkul]

On 9/26/14 5:34 AM, GAYATHRI S wrote:
> Hello everyone,
>
> I'm running a simulation with Verlet scheme (for GPU).
> I've used "cut-off" method for van der Waals interactions and PME for
> electrostatic interactions. For energy minimization, I used steepest
> descent, conjugate gradient and l-bfgs sequentially. However, when I come
> to BFGS minimization, I get the following warning:
>
> "Warning: For efficient BFGS minimization, use shift/switch/PME instead of
> cut-off"
>

Did you use a suitable vdw-modifier?  Perhaps some of the input checking is 
still out of whack, but if not, a suitable modifier should take care of this.

-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
20 Penn St.
Baltimore, MD 21201

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

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