Hello:
I am interested in applications very similar to what a steered md run might provide, but with alchemical parameters as the time varying function. I am just now learning the details of Amber, and I thought that maybe there would be a way to generate these types of trajectories using existing machinery. Perhaps we can talk more about it when you have time?
Best, J
-----Original Message-----
From: Adrian Roitberg [mailto:roitberg.qtp.ufl.edu]
Sent: Wednesday, December 01, 2010 8:10 AM
To: AMBER Mailing List
Subject: Re: [AMBER] (no subject)
I am pretty sure there is no code like that in amber, but I would be
VERY interested in why you would do such a thing.
Adrian
On 12/1/10 5:05 PM, case wrote:
> On Tue, Nov 30, 2010, Nilmeier, Jerome P. wrote:
>
>> I am interested in generating trajectories whereby an alchemical
>> potential is continuously altered over the course of the trajectory.
>> (Something like steered MD, but with lambda varying rather than a
>> biasing potential). Is there a straightforward way to do this?
>
> I'm pretty sure there is no current way to do this, unless Volodymyr stuck
> something in the ABMD stuff that I missed....
>
> ...dac
>
>
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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project, Department of Chemistry
University of Florida
Senior Editor. Journal of Physical Chemistry.
on Sabbatical in Barcelona until August 2011.
Email roitberg.ufl.edu
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Received on Wed Dec 01 2010 - 13:30:04 PST
