[gmx-users] LJ scaling and EnerPress correction

[Mark Abraham]

Antonia V. wrote:
> 
>  > > I am trying to simulate a two component system, and I would like to 
> ask
>  > > you the two following questions:
>  > >
>  > > 1) Is it possible to use a different scaling factor (for the LJ and 
> the
>  > > 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 
http://www.gromacs.org/Documentation/Terminology/Force_Fields

Mark