[gmx-users] Additional repulsive terms for LJ

Justin Lemkul jalemkul at vt.edu
Tue Aug 26 04:03:14 CEST 2014

On 8/25/14, 9:55 PM, Timothy Click wrote:
> Thanks for the reply, Justin. I see that the third column is set to 1. Can we add additional terms and set the third column to 2, for instance, if we add a second term? For instance, I may want to keep the original definition from CHARMM for the interaction between LiCL but add a second term, which means that I will want to do the following:
> CLA   LIT  1  0.317783572761  0.078240800000
> CLA   LIT  2  <sigma>               <epsilon>

No.  Function type 2 is for Buckingham potentials (Table 5.4).  These terms are 
not additive, anyway.  The purpose of [nonbond_params] is to completely override 
the values otherwise generated by standard combination rules.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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