[gmx-users] what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
cemilyigit at arcor.de
Thu Aug 15 13:59:39 CEST 2013
can someone tell me exactly what the \sigma in the LJ-potential in Gromacs
Is \sigma the radius of a sphere or the diameter of a sphere?
I am not so sure, because I want to calculate the parameters
c^6 = 4 \epsilon \sigma^6
c^12 = 4 \epsilon \sigma^12.
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