Re: [AMBER] EVB with time-dependent coupling parameter?

From: case <>
Date: Tue, 15 Feb 2011 08:27:32 -0500

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.


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Received on Tue Feb 15 2011 - 05:30:07 PST
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