[gmx-users] LJ potential definitions?

[Anton Feenstra]

Anton Feenstra wrote:
> Hi All,
> 
> 
> I am trying to figure out some strange desagreement between LJ potential
> definitions.

I'll answer that one ;-)
First, my aplogies; the sigma and epsilon got lost in code tables...

The confusion stems from the relation between R* and sigma. R* is the
distance at potential *minimum*, and sigma at *zero* potential. The
relation is R* = sigma . 2^(1/6), which makes both formulae identical.


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
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| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
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