[gmx-users] possible buckingham potenital bug!

David van der Spoel spoel at xray.bmc.uu.se
Sat Nov 11 09:56:16 CET 2006

wurl wrote:
> gmx-users,您好!
> 	i have added bucking ham for the nonbonded interactions, and no L-J nobonded are used together with the buckingham parameters,as i read from the mailing list that mixed use of buckingham and L-J are not supported by the neighbor searching algorithm. 
> 	but when genpairs set to yes and the fugeLJ and fugeQQ set to non-zero values, it always leads to errors.
> can the scaling of 1-4 interactions be used for buckingham potential?

It looks like that is not implemented.

> 	if individual values of 1-4 pairs are listed, how will the electrostatic interaction be scaled?
I don't think you can use this combination, as there is no 1-4 routine 
with Buckingham.

> 	by the way, will the combination rules fit the buckingham parameters ?
Yes, for E = A e -B/r - C/r^6 we have

Aij = sqrt ( Ai Aj)
Cij = sqrt (Ci Cj)

Bij = 2/(1/Bi + 1/Bj)

>         致
> 礼!
>         wurl
>         wurl04 at iccas.ac.cn
>           2006-11-11
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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