[gmx-users] LJ scaling and EnerPress correction
Mark.Abraham at anu.edu.au
Thu Nov 12 12:40:03 CET 2009
Antonia V. wrote:
> > > I am trying to simulate a two component system, and I would like to
> > > you the two following questions:
> > >
> > > 1) Is it possible to use a different scaling factor (for the LJ and
> > > electrostatics) for each component?
> > Not natively. How would you like to treat non-bonded interactions
> > between atoms belonging to different components?
> I am still trying to figure that out.
> According to the force fields I am using for the bulk systems of the two
> components are applying different scaling factors.
> > > 2) Is it possible to use energy and pressure correction only for
> the one
> > > of the two components and not for the other?
> > No. Why would you want to do this?
> Because the force fields that I am using to describe my two-component
> system, are different in this aspect.
> The one of them was "designed" using energy and pressure correction and
> the other one not.
So that brings us to the heart of the matter :-) Mixing forcefields is a
bad idea unless you can prove it works. See
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