[gmx-users] what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?

[grita]

Hi,

can someone tell me exactly what the \sigma in the LJ-potential in Gromacs
is?

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.

Best,
grita



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