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

[Justin Lemkul]

On 10/8/14 2:26 AM, GAYATHRI S wrote:
>> 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.
>

OK, so there's simply a problem with input checking in grompp.  This is just a 
warning about efficiency; there should be nothing physically wrong with the 
system if you carry out the minimization.

-Justin

>>
>> 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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>
>

-- 
==================================================

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

==================================================