Hi,
On Thu, Mar 10, 2016 at 5:30 AM, Song-Ho Chong <chong.sookmyung.ac.kr> wrote:
>
> For this reason, I had to modify some parts of the original cpptraj codes
> (e.g., Topology.cpp) to compute the 1-4 LJ energy, but I wanted to
> avoid this since this will cause problems in future updates.
If there is functionality you would like to add to cpptraj, feel free
to create your own fork of the cpptraj GitHub repository
(
https://github.com/Amber-MD/cpptraj) and use pull requests to propose
new functionality
(
https://help.github.com/articles/using-pull-requests/).
>
> I don't know whether there is such general demand ... but
> I would appreciate it very much if cpptraj is updated in future
> such that it can compute energy with chamber topology
> as easily as with amber topology.
The next release of cpptraj will be able to access sander energy
routines via the sander API and a new action ('esander'), so this may
actually do what you want. The version of cpptraj that includes this
functionality is currently available in beta form via the cpptraj
GitHub repository if you would like to try it. If you have difficulty
compiling or using the GitHub version let me know.
-Dan
>
> Thanks,
>
> 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 - 08:00:04 PST
