[gmx-users] GBSA + infinite cutoff + GPU in GMX5?
jalemkul at vt.edu
Wed Aug 6 03:39:31 CEST 2014
On 8/5/14, 1:10 PM, Sandeep Somani wrote:
> 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
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
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