[gmx-users] Morse potential

[Justin Lemkul]

On 4/6/15 11:54 AM, Ting Zheng wrote:
> Dear GMX Users,
>
> As known that the morse potential in gromacs has a format of [image: V(r) =
> D_e ( 1-e^{-a(r-r_e)} )^2]. But in my system , a value of -De should be
> added in the system and the final format of the morse potential should be
> like [image: V(r) = D_e (( 1-e^{-a(r-r_e)} )^2 -1)]. So my question is how
> and where should modify the files that could add this constant value to the
> morse potential ?  Many Thanks
>

See src/gromacs/gmxlib/bondfree.c in the morse_bonds() function.

-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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