On 9/19/13 9:55 PM, akk5r wrote:
Thanks Justin. I was told that the "vdwtype = switch" was an essential
component of running Charmm36. Is that not the case?
It is, but I suppose one can achieve a similar effect with the Verlet scheme.
You can certainly use the traditional CHARMM settings if you use the group
scheme, instead. The vdw-modifier setting should give you a comparable result,
but I have never tried it myself.
-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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