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AMBER Archive (2005)Subject: Re: AMBER: RED II and Gaussian
From: FyD (fyd_at_u-picardie.fr)
Quoting Raviprasad Aduri <rpaduri_at_chem.wayne.edu>:
> I am having trouble in doing a multi-orientation fit using RED-II. I did
> The MEP is/are being computed ... [ FAILED ]
This means the MEP computation did not finish as expected, or the format of the
> What I don't understand is that when it says OUTPUT looks nice in the
1st this route line is not the one generated by R.E.D... ???
You modified something in the R.E.D. code, I guess... Why ?
Please use the unmodified version of R.E.D.-II and I guess it should work.
From what I understand the 2 steps are done in the same job in the input you
Regards, Francois
PS Try the R.E.D. tutorials to better understand these 2 steps...
-- • F.-Y. Dupradeau • DMAG EA 3901 & Faculte de Pharmacie, Amiens, France •••• http://www.u-picardie.fr/labo/lbpd/FyD.htm ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
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