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

[massimo sandal]

You have to define what do you mean by "interaction diameter".


2013/8/15 grita <cemilyigit at arcor.de>

> Hi Justin,
>
> thanks for your help.
>
> What I want to understand is the following:
>
> I have two particles and the interaction diameter should be 5 angstroms.
>
> The \sigma in this formulas
>
> c^6 = 4 \epsilon \sigma^6
> c^12 = 4 \epsilon \sigma^12
>
> would be 5, or?
>
> Best, grita
>
>
>
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