**From:** divya nayar (*divya.alchemist_at_gmail.com*)

**Date:** Tue Nov 30 2010 - 10:13:58 CST

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Hi,

I am trying to calculate the pair interaction energy between 2 water

molecules. I would like to know, what is the mathematical form of the

switching function that is used to avoid sudden truncation of poential at

cut-off. I am trying to manually reproduce the electrostatic component of

pair interaction energy but the values are not matching. This may be due to

te fact that I am not able to account for the switching functionused in

simulation/

can anyone tell me what is the mathematical form of the switching function?

Thanks,

D.N

**Next message:**Michael S. Sellers (Cont, ARL/WMRD): "Re: periodic boundary conditions in namd energy calculation"**Previous message:**Alex Liu: "problem in generating psf file"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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