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

[Pim Schravendijk]

> The medium term plan is to get rid of grompp all together. Part of its
> function would be in pdb2gmx, part of it in mdrun. All simulation
> information would be stored in one XML file, generated directly by
> pdb2gmx. However it may be necessary to use other tools to edit the
> files as well (think genbox, editconf, etc.)

I hope such a change would not be problematic when using imported 
topogolies (e.g. from GROMOS) where the use of pdb2gmx is skipped. 
Since it is XML the file could be (simply?) edited separately, or 
generated by an external script, should something like that be possible?

--
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
http://www.mpip-mainz.mpg.de/~schraven/

On Thu, 28 Oct 2004, David van der Spoel wrote: