[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists
jalemkul at vt.edu
Thu Aug 7 03:29:04 CEST 2014
On 8/6/14, 3:56 PM, David Dotson wrote:
> Good afternoon!
> When using the Verlet lists cut-off scheme, grompp will throw an error if the
> values for both *rcoulomb* and *rvdw* are not the same. However, when performing
> md with *mdrun* and *-tunepme yes*, the coulomb cutoff will be adjusted along
> with the pme grid to improve performance.
> If the coulomb cutoff must equal that used for vdw, is this also adjusted during
> the tuning? I ask because we are performing simulations with CHARMM36 lipids,
> and these have been shown to be sensitive to vdw cutoffs.
rvdw is not adjusted, just rcoulomb. The requirement for rcoulomb = rvdw is for
grompp processing. It works the same way as rlist; it gets tuned during the run
with the Verlet scheme.
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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