[gmx-users] GBSA + infinite cutoff + GPU in GMX5?
ssomani at gmail.com
Wed Aug 6 06:15:32 CEST 2014
Oh ok. Good thing I checked.
On Aug 5, 2014 9:40 PM, "Justin Lemkul" <jalemkul at vt.edu> wrote:
> 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,
>> 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
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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