I see ... thanks ... and looking forward to seeing further progress.
Song-Ho
2016-03-11 1:07 GMT+09:00 Daniel Roe <daniel.r.roe.gmail.com>:
> 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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>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
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Received on Thu Mar 10 2016 - 09:00:03 PST
