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
> >
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Tue Apr 01 2014 - 10:30:03 PDT
