[gmx-users] possible buckingham potenital bug!

wurl wurl04 at iccas.ac.cn
Sat Nov 11 08:48:20 CET 2006


	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?
	if individual values of 1-4 pairs are listed, how will the electrostatic interaction be scaled?

	by the way, will the combination rules fit the buckingham parameters ?


        wurl04 at iccas.ac.cn

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