[gmx-users] possible buckingham potenital bug!

[David van der Spoel]

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.
________________________________________________________________________
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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