[gmx-users] free energy and soft core

Stefano Piana piana at power.curtin.edu.au
Tue Aug 10 08:24:34 CEST 2004

Frauke Meyer wrote:
> Hi Stefano,
> if electrostatics are zero, does this mean you do not have any charges
> on your molecule atoms? Neither LJ interactions that are no first or
> second neighbors (and thus not excluded)? Then you do not change
> anything at all?

I have a single molecule and since it is small, all NB interactions 
within the molecule are excluded. In fact, in practice I am not not 
changing anything at all, this is why I was surprised to find some 
contribution to the free energy (even if very small).


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