Thank you for your interest in shawktraj.
We chose awk and shell as the new implementation languages precisely
because their utter simplicity makes documentation and tutorials
entirely unnecessary.
Best regards,
Jason
On Tue, 2014-04-01 at 22:34 +0530, MOHD HOMAIDUR RAHMAN wrote:
> Dear Swails and Roe
>
> Thank you for providing new trajectory analysis tool.
>
> I will be great if you peoples also add tutorials with examples how to use
> this new trajectory analysis tool.
>
> Thank you
>
> Rahman
>
> On Tue, Apr 1, 2014 at 9:22 PM, Marcus Arieno <marieno.nd.edu> wrote:
>
> > 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
> > >
> > >
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Apr 01 2014 - 10:30:05 PDT
