On 9/23/13 4:04 PM, akk5r wrote:
With what was said: what do you all think of the following parameters for
Charmm 36:
rlist = 1.2
rlistlong = 1.4
vdwtype = cutoff
rvdw-switch = 1.0
rvdw = 1.2
rcouloumb = 1.2
vdw-modifier = Potential-shift-Verlet
DispCorr = No
cutoff-scheme = Verlet
rvdw-switch has no effect here, and I have no real hard evidence to know whether
or not this will produce the same effect as the traditional settings. You would
have to carefully demonstrate that what you're doing doesn't break the force field.
-Justin
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Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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