[gmx-users] "Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off"
gayathri.s at iitb.ac.in
Wed Oct 8 08:26:20 CEST 2014
> 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
>> to BFGS minimization, I get the following warning:
>> "Warning: For efficient BFGS minimization, use shift/switch/PME instead
> Did you use a suitable vdw-modifier? Perhaps some of the input checking
> still out of whack, but if not, a suitable modifier should take care of
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
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> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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