Dear Amber Users
I want to use coupling parameters (say 'a' and 'b') in the Kirkwood
charging formula to scale the Lennard Jones parameters (a* sigma) and
(b*charge) so, I want to multiply the constant 'a' with all sigma values in
the topology file.
On Wed, Jul 25, 2018 at 4:58 AM, David A Case <david.case.rutgers.edu>
wrote:
> On Tue, Jul 24, 2018, Leena Aggarwal wrote:
>
> >
> > Can we multiply the existing Lennard Jones parameters of the topology
> file
> > by a constant using parmed ??
>
> Changing epsilon will multiply an existing LJ term by the ratio of the new
> to the old epsilon value. Maybe that will do what you want?
>
> ....dac
>
>
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Received on Tue Jul 24 2018 - 22:00:02 PDT
