I think this is excellent work. Congrats to Jason and Dan.
Now, I understand that there will be a new release soon adding Ruby on
Rails and C++++ options ?
a.
On 4/1/14 7:03 AM, Jason Swails wrote:
> Dear Amberites,
>
> We are pleased to announce the development and now the release of a new
> trajectory analysis tool. For years, the program 'ptraj' had been the
> principle module for analyzing trajectories in the Amber suite of
> programs that recently gave way to a reimplementation in C++ called
> cpptraj. We have decided to reimplement this functionality again,
> avoiding the headaches of using needlessly complex programming languages
> in favor of a far more user-friendly pair of programming languages --
> POSIX shell and the popular awk languages.
>
> This new program, shawktraj, couples the advanced technology developed
> within ptraj and cpptraj with the power, flexibility, and simplicity of
> the shell and awk languages to develop a powerful program for performing
> any and all trajectory and data analyses with the natural, expressive,
> and easy-to-master interface afforded by shell and awk. Computationally
> intensive functionality has been implemented with a combination of C++
> and compiled python so that the performance and scalability of shawktraj
> at least matches that of its predecessors ptraj and cpptraj. Parallelism
> has been implemented with custom SSH/RSH calls and shared files,
> allowing use of multiple processors where available.
>
> The user interface of shawktraj was designed to be completely compatible
> with the interface developed in cpptraj and can be used as a true
> drop-in replacement. The code is currently available under a permissive
> open-source license on Github, with the link to the repository given in
> the postscript of this announcement. We encourage anybody and everybody
> that is interested to visit the Github page and give shawktraj a try.
> It is already fully-functional and currently implements all of cpptraj's
> functionality.
>
> On behalf of two members of the Amber/SHAWKTRAJ development team,
> Jason Swails and Dan Roe
>
>
> Github address: https://github.com/swails/shawktraj
>
> "shawktraj - it will shawk you..."
>
--
Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 01 2014 - 07:30:03 PDT
