Re: [AMBER-Developers] namelist

From: Volodymyr Babin <>
Date: Thu, 18 Mar 2010 09:51:02 -0400 (EDT)

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,


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