[gmx-developers] tabulated potentials, options & input files

[Anton Feenstra]

Michael Brunsteiner wrote:

> Is there a way to use tabulated potentials for 
> intramolecular force field terms (bond-stretching, angle bending)
> in gmx (3.2.1) ?

Shouldn't be too hard to put in. But that is not why I answer.

Thinking on this, I figured the way it now works is rather implicit,
in that .mdp options and mdrun cmdline options are interdependent.

Wouldn't it be better to have explicit table file name entries in the
mdp file, and let grompp read the tables and include them in the tpr?
That way, all ff info is *always* contained in the .tpr, in stead of
being split. (The same would by the way go for the Pull and ED sampling
stuff, I guess.) For the tabulated bonded interactions, it may even be
sensible to include this in the .top/.itp files, which would probably
necessitate some general table file parsing mechanism, and a general
hookup into any type of interaction function...

Any thoughts on this?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
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