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

Justin Lemkul jalemkul at vt.edu
Fri Sep 20 04:26:03 CEST 2013

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


More information about the gromacs.org_gmx-users mailing list