[gmx-users] About Tabulated Potentials

[Justin Lemkul]

On 5/21/15 3:46 PM, Zhengcai Zhang wrote:
> Dear Justin, Thank you for your reply. When I choose l-J form potential for
> the non-bonded interactions between CH4 and CH4 using the parameters from
> another paper, I can get system pressure (25.5Mpa) in accord with
> experimental value at same conditions. However, when I used tabulated
> potentials to add the morse form potentials, I got the pressure 5Mpa. I am
> confusing whether the tabulated potential works with the morse form
> potential.

The tabulated potential does whatever you tell it; that's why it's there.  I 
don't know anything about Morse potentials for nonbonded interactions; usually 
that's a bonded representation, so there's not much I can offer in the way of help.

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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