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

[GAYATHRI S]

> Thank you for your suggestions.

I followed your instruction and applied potential modifier during energy
minimization. However, the problem still persists.

Please suggest what to do.

>
> 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
>
> --
> ==================================================
>
> 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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