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

[grita]

Hi Justin,

yes, the LJ potential is zero when the two spheres are at a separation of 5
angstrom.

So, I can be sure, that in this case the \sigma in

c^6 = 4 \epsilon \sigma^6
c^12 = 4 \epsilon \sigma^12

are the seperation or 'my interaction diameter / interaction distance'???

I've asked for this, because in other force fields there are different
definitions of sigma.

Sorry for the confusion.

In short, the sigma is the separation or the 'diameter'. True or False ???

Best, grita





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