Guys.
While I actually enjoy the discussion, can I ask we postpone it until
after we release 11?
Adrian
On 3/18/10 9:51 AM, Volodymyr Babin wrote:
> Hi Scott,
>
>> im not convinced that mdin needs scripting.
>> Amber is just not CHARMMing enough.
>
> I was merely trying to say that, IMHO, XML is a way to describe
> the structure of data (by shaping it into a tree), while for
> a sufficiently complicated and/or flexible program it is more
> natural to have a "control file" with variables and flow-control
> features; this is nothing else but a "scripting language".
>
>>> m = new molecule(XML that describes the molecule goes here);
>>> m.do_something();
>>> integrator = new leapfrog();
>>> integrator.advance(m);
>>
>>
>> Smells like NAB.
>
> IMHO just as much as my English smells like Shakespeare's.
>
> Have a great day,
>
> Volodymyr
>
>
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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian.qtp.ufl.edu
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Received on Thu Mar 18 2010 - 07:00:03 PDT
