[Fsatom] CMLComp for force fields

[Peter Murray-Rust]

Michael Shirts wrote on Wiki:

 >It appears that XML is becoming the default extensible language for such 
standardization in various computer science fields., and the plan is 
currently to develop any standard file types in XML. No standard 
biomolecular XML exists right now, so as part of the process of file 
standardization, it may be necessary to develop a Molecular Mechanics 
Markup Language format. The author of CML (Chemical Markup Language), Peter 
Murray-Rust, has agreed to work with us in our development of any MMML.

In CMLComp we have addressed this and have a proof of concept for force 
fields as part of the CMLComp Schema. I will detail this elsewhere but note 
that it covers:

- functional form of force fields
- parameterisation of those force fields
- atom types
- gradients

(and in CML coordinate systems, Cartesians, ZMatrix/internals, etc.)

I shall enlarge on these on this list

P.