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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Received on Thu Mar 18 2010 - 07:00:02 PDT
