oh wow, thanks. I really did look over the manual before asking that, but
as it's quite clearly stated, I have no excuses. Thanks for the reply :)
On Wed, Nov 7, 2012 at 1:09 AM, Roitberg,Adrian E <roitberg.ufl.edu> wrote:
> look in the manual for the imin=5 option in main
>
> that should compute the energy and components for every snapshot
> ________________________________________
> From: Aron Broom [broomsday.gmail.com]
> Sent: Wednesday, November 07, 2012 1:07 AM
> To: AMBER Mailing List
> Subject: [AMBER] Energy Analysis from Trajectory
>
> Hello AMBER users,
>
> If I have a trajectory and related parameter/topology files, and want to
> grab the potential energy for each snapshot in that trajectory (perhaps
> broken into various components, i.e. EEL and such), is the best option to
> use MM/PBSA.py? That is, even if I have no plan to break things down into
> receptor and ligand (I just have a single molecule) is it the simplest way
> to go about doing what I'm after, or will it be upset about not being able
> to identify a separate receptor and ligand?
>
> Thanks,
>
> ~Aron
>
>
>
> --
> Aron Broom M.Sc
> PhD Student
> Department of Chemistry
> University of Waterloo
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--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Tue Nov 06 2012 - 22:30:04 PST
