Fantastic. I am truly shawked!
On Tue, Apr 1, 2014 at 10:02 AM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> 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
>
>
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Received on Tue Apr 01 2014 - 09:00:07 PDT
