Quoting ben rodriguez <bramber.live.com>:
> Thanks for the reply, RED is now working. I also have optimization
> output from Spartan (Windows) and would like to use them with RED to
> create libraries for Amber. I have looked at babel/openbabel, but
> writing to gamess output is not supported. Is there a way to use
> Spartan output with RED, or is there a better way to create the
> Amber libraries from the Spartan output.
We will interface other QM packages; however - only after having fully
characterize the basis sets used...
Yes, you can use Spartan output in R.E.D. More generally, you can use
any QM output as input for R.E.D.
See
http://q4md-forcefieldtools.org/RED/FAQ-II.php#2
In this case, I would stronly suggest you to apply the rigid body
reorientation algo. available in R.E.D. before MEP computation.
regards, Francois
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Received on Wed Jul 09 2008 - 06:07:27 PDT
