[gmx-users] switch potential function gromacs 3.3.2

Claus Valka lastexile7gr at yahoo.de
Mon Jul 21 15:26:05 CEST 2008

Hello,I would like to know the switching potential function.In the manual the potential function is Phi(r). Yet, this function has 1/nm**6 or 1/nm**12 units. So this potential should be multiplied by a factor. I supposed that this factor should be 6*4*epsilon*sigma**6 for the attractive part and 12*4*epsilon*sigma**12 for the dispersion part, similar to what gromacs does for the tail correction. Yet, in the file tables.c I have seen a swi function which doesn't seem to be the same as the one I describe. I'm not so accustomed to c++ language, so your help would be greatly appreciated.Thank you,Nikos

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