I hope you will at least provide a tool to translate trajectories
from ptraj/cpptraj to shawshank.
Thanks,
Bill
Jason Swails <jason.swails.gmail.com> wrote:
> 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
> > >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > 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 - 18:30:02 PDT
