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

[Justin Lemkul]

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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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