Quoting peker milas <pekermilas.gmail.com>:
> I am currently trying to calculate resp charges for an optimized
> molecule. Although there are valuable explanations on this subject in
> AmberTools manual (espgen,repsgen,and related parts), unfortunately i
> could not find even a single comment about the usage of gamess or
> pcgamess(firefly) output files for resp calculation.
I forgot, sorry:
Concerning the use of the last version of PC-GAMESS/Firefly with
R.E.D.-III.x, see the Bug fixes:
http://q4md-forcefieldtools.org/RED/popup/bugs-III.3.txt
If you use Ante_RED 1.3 the input for GAMES-US PC-GAMESS/Firefly are
automatically generated.
We are working on Ante_R.E.D. 2.0 which will provides many new
features in terms of chemical equivalencing, topology reconstruction &
atom naming...
regards, Francois
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Received on Fri May 07 2010 - 10:00:04 PDT
