[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme

[Mark Abraham]

Note that the group scheme does not reproduce the (AFAIK unpublished)
CHARMM switching scheme, either.

Mark

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
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
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> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
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