[gmx-users] About Tabulated Potentials

Justin Lemkul jalemkul at vt.edu
Thu May 21 19:54:13 CEST 2015

On 5/21/15 8:36 AM, zhangzhengc wrote:
> Dear all, I want to add the Morse potential for nonbonded interactions
> between CH4 and CH4. I used three table files each contain seven columns to
> add the H to H, H to C, and C to C Morse form interactions. I set
> Coulombtype=user, vdwtype=user , and Dispcorr = no, and add energrps and
> energrps_table in the mdp file. However, when I did NVT simulations, I didnot
> get accurate pressure for my pure methane system. Actually the pressure is 20

I don't know much about tabulated potentials, but a question to get the ball 

How do you define "accurate" - from some previous run?  Without tabulated 
potentials?  If the latter, it means your tables are wrong with respect to 
whatever parameters gave the "right" behavior.


> Mpa smaller. Could you tell what is wrong with my set or what I missed in
> adding tabulated potentials? I tested the using of tabulated potentials with
> LJ form potential, It works very well. Look forward to your reply, Sincerely
> yours Zhengcai,


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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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