[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme
mark.j.abraham at gmail.com
Fri Sep 20 13:59:54 CEST 2013
Note that the group scheme does not reproduce the (AFAIK unpublished)
CHARMM switching scheme, either.
On Fri, Sep 20, 2013 at 4:26 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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 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
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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