Forcefields archives idea

 Dear Computational Chemists,
 At the Gordon Conference on Computational Chemistry (hash, I supposedly
 should not mention the name in public, excuse moi...) there was some
 informal discussion of making an electronically accessible depot of Force Field
 parameters. No, it is not my idea... The reasons given were that sometimes
 results of Molecular Mechanics/Dynamics calculations described in papers
 cannot be reproduced since the details of FF used are not given. At the same
 time, it is recognized that publishing zillions of FF parameters in each paper
 is not the solution, since it would inflate paper volume. What are the choices:
 the obvious one is to ask the author(s) for details of calculations.
 The other one is to make a repository FF parameters available through e-mail
 or ftp at some site.
 But how to do it? There are some standards for description of force fields
 specifically, as well as parameter data in general. But who knows standards?
 (No flames please...). And mostly, are there any standards flexible enough to
 accommodate the ever changing approaches to the FF mathematical form?
 In my humble opinion, we should make it simple yet rigorous and unambiguous
 enough so it is useful. I would like to initiate some discussion on this with
 a few comments and questions of mine to give it a spin.
 The description of force field consists of:
 1. description of the mathematical form of the potential energy function,
    treatment of 1-3, 1-4, 1-5, etc. non-bonded interactions, special
    cases (e.g. H-bonds), combination rules for vdW, etc.
 2. description of atom/bond types. This may be verbal, but has to be
    precise. The information on how these are assigned is not always
    trivial (e.g., precedence rules), but is always important.
 3. list of parameters in some kind of a table which relates to 1. and 2.
    (with units !),
 4. comments on derivation of the FF (experimental, ab initio, what data,
    what basis sets, CFF way or "manual" fitting.
 Now, do we need it?  And, what about commercially derived FF --- are they
 proprietary, and if so, should the papers using them be published in
 reviewed journals or they fit the scope of the famous "Journal of
 Irreproducible Results"? Please, no flames, this is not a clear issue,
 since deriving force fields is costly but at the same time it is needed.
 Can you copyright or patent the number? Not now, and FF developers
 do not have much legal defence beside a contract(license).
 People in software companies, please speak up ! On the other hand, people
 in academia are frequently not eager [or absent-minded (:-)) ] to share their
 parameters either (should I mention the cases of well known papers were
 the parameters were not given --- sure not, I want to live few more years).
 So in short, we need to agree on some guidelines if we want to do it
 (the format of FF description and parameters), the way FF's are named
 and referred to (we all know how fluid the parameters of a given force
 field are sometimes. It would be nice to have some REFNO kind thing
 which refers to a given version of a force field located precisely
 in time and space...). References to papers where FF was applied?
 References to papers which list parameters for the first time?
 Your comments are greatly appreciated but please take a deep breath
 before you write something on this topic.
 Jan Labanowski
 Ohio Supercomputer Center
 jkl -AatT- ccl.net
 Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc.
 Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163
 ph:(614)-292-9279,  FAX:(614)-292-7168,  E-mail: jkl -AatT- ccl.net  JKL -AatT-
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