[gmx-users] CGMD with cut-off Verlet?

[Peter Kroon]

For posterity, you can find a sample mdp file here
http://cgmartini.nl/images/parameters/exampleMDP/martini_v2.x_new.mdp
and the corresponding paper here http://dx.doi.org/10.1016/j.cpc.2015.09.014


Peter


On 23-06-17 19:15, Mark Abraham wrote:
> Hi,
>
> And follow the advice of the Martini authors for using the Verlet scheme
> with their forcefield.
>
> Mark
>
> On Fri, 23 Jun 2017 17:20 Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>> On 6/23/17 11:08 AM, Alex Mathew wrote:
>>> Dear all,
>>>
>>> While running CGMD in GPU i got this error
>>>
>>> OpenMP threads have been requested with cut-off scheme Group, but these
>> are
>>> only supported with cut-off scheme Verlet
>>>
>>> Here can i change the cut-off scheme to Verlet ?
>> Amazingly enough:
>>
>> cutoff-scheme = Verlet
>>
>> in the .mdp file :)
>>
>> -Justin
>>
>> --
>> ==================================================
>>
>> 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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