In one of the EVB mapping input files, I refer to the parameter
emap(:)%lambda (page 81 of Amber11 manual).
I'm wondering if one could enter an initial and final values for this lambda
parameter, so that the value of the parameter changes continously in the
course of the simulation from the initial value to the final value.
Jose
On Tue, Feb 15, 2011 at 8:27 AM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, Feb 12, 2011, Jose Borreguero wrote:
> >
> > I was wondering if AMBER allows for an EVB mapping potential with a
> > time-dependent lambda parameter, or an EVB umbrella sampling framework
> with
> > a time-dependent reaction coordinate value.
>
> It's not clear what you mean by "lambda" in the context of EVB. Figs. 3.3
> and
> 3.4 in the users manual illustrate umbrella sampling along one possible
> reaction (progress) coordinate, but these are done with a series of static
> simulations. Maybe that will get you started.
>
> ....dac
>
>
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Received on Tue Feb 15 2011 - 06:30:03 PST
