On Thu, Mar 10, 2016 at 8:51 AM, Song-Ho Chong <chong.sookmyung.ac.kr> wrote:
>
> I just wonder whether 'eander' accepts one or two masks.
> The whole purpose that I wrote new codes is to compute energy
> for specific regions and for interaction between two specific regions
> of interest (since if only the total energy was what I want I could
> use sander API).
Actually it currently uses no masks - the sander API has not
progressed to the point where energy decomposition is easy to do. It's
on the to-do list. Right now the 'esander' action basically serves the
same function as 'imin=5' in sander, but with cpptraj's trajectory
format parsers and parallelism.
-Dan
>
> Song-Ho
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University of Utah
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Received on Thu Mar 10 2016 - 08:30:03 PST
