Thanks for your reply.
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/).
>
Good to know this ... and this would be a good opportunity
to learn how to use GitHub (I'm not an active programmer).
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.
>
Good to know this, too.
(Actually, I used sander ... with very very short simulation dt ...
to check the accuracy of the charmm-specific terms since sander
generates those terms in the output.)
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).
Song-Ho
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 10 2016 - 08:00:07 PST
