Hi,
On Wed, Mar 17, 2010 at 11:17:55PM -0400, Volodymyr Babin wrote:
> > However, IF a serious effort was to be undertaken then in addition to
> > supporting expert and novice modes, we could go whole hog and create a
> > whole new input structure which handles a complete project and is based on
> > XML.
>
> IMHO, XML shines for *documents*, (like, for example, prmtop) but
> not for "control"; scripting language is good for "control", and if
> it was not fortran, I would go this way.
CIML is all Fortran except for the expat parser.
(Even my big mouth had no hope of swaying those die hardest fortraners.)
> > The Columbus quan chem package has been down this road
> > and created a readable, single input file, completely backward
> > compatible Columbus Input Markup Language.
> > <ciml>
> > <molecule>
> > <description>
> > CH2 (4s5p1d/5s1p)->(2s2p1d/3s1p) (1.09A, 80). Christiansen ecp. From
> > argos.txt.
> > </description>
> > <symmetry> C2v </symmetry>
> > <geometry>
> > <units> bohr </units>
> > C 0.0 0.0 0.0
> > H 0.0 1.32401540 1.57790010
> > H 0.0 -1.32401540 1.57790010
> > </geometry>
> > </molecule>
> >
> > <basis>
>
> this definitely will work; but truly long-term strategy would be a
> scripting language, using your example:
im not convinced that mdin needs scripting.
Amber is just not CHARMMing enough.
> m = new molecule(XML that describes the molecule goes here);
> m.do_something();
>
> integrator = new leapfrog();
> integrator.advance(m);
Smells like NAB.
> OTOH, I am not suggesting doing anything like that to sander.
What ! wimp ::--)))
scott
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Received on Wed Mar 17 2010 - 21:00:04 PDT
