[gmx-users] GBSA + infinite cutoff + GPU in GMX5?

[Justin Lemkul]

On 8/5/14, 1:10 PM, Sandeep Somani wrote:
> Hi
>
> Based on the documentation (
> http://www.gromacs.org/Documentation/Cut-off_schemes), it seems that, with
> GMX 5, GBSA implicit solvent simulations with infinite cutoff (rcoulomb =
> 0, rvdw = 0, pbc = no) cannot be done on GPUs. Is that right?
>

Don't run an implicit simulation on GPU in 5.0; it is not expected to work at 
all and should be disabled entirely back in version 4.6.  See 
http://redmine.gromacs.org/issues/1570.

-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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