Hi Denny,
Here's an idea, although I've never tested it, so I'm not sure how
well it could work.
Notice that Antechamber is actually comprised of a series of small
programs, that are called in sequence by a main routine and that can
be used to create job files for QM programs, read the QM results,
calculate charges based on various models, etc. But nothing prevents
you to call the programs directly. So, I suppose you could check the
parameterization procedure for **your** force field, and try to write
a script that will call the antechamber programs with the appropriate
flags then treat the results to generate parameters for the force
field you want.
Probably not the solution you wanted, but it's all I got for now :-)
Good luck,
Gustavo.
On Fri, Mar 26, 2010 at 7:00 PM, Denny Bromley wrote:
> Hi All,
>
>
>
> I need to parameterize 100-200 small molecules into our force field and
> would like to avoid doing it all from scratch. Antechamber would be perfect
> except that we aren't using Amber (or GAFF). However, it does provide
> parameters for a self-coherent molecule, so I feel like I'm almost there if
> I can just find a transform. I've got some ideas, but I don't really want
> to re-invent the wheel, particularly if they've been shown to not work.
> Have there been any successful efforts in this direction so far?
>
>
>
> Thanks!
>
> -denny-
>
>
>
>
>
>
>
> p.s. I apologize if this has been covered already. I searched the archives
> but never really found any search terms that worked...
>
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Received on Sat Mar 27 2010 - 22:00:03 PDT
