Oh ok. Good thing I checked.
Thanks!
Sandeep
On Aug 5, 2014 9:40 PM, Justin Lemkul jalem...@vt.edu wrote:
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
--
==
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.
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jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==
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