[AMBER] Fwd: Re: Copper parametrization for a laccase center

From: <mmaestre.gate.sinica.edu.tw>
Date: Tue, 9 Jul 2013 15:30:54 +0800 (CST)

attached mail follows:



Hi, sorry, there was a problem with the .com extension of the gaussian input, and the mailing list blacklisted my email. I'm resending it now!
Many thanks,

Manuel


Dear Eric,

here is my command file, as well as my input file. The output file is going to the 25Mb at the moment, so I thought I wouldn't post it... might get some people angry to get such a huge attachment on their accounts. I did make a snapshot of where the molecule is at the moment, and, as you can see, it is incredibly distorted.

Thanks for your help,

Manuel

P.S. I took over the configuration script from the MCPB tutorial, changing the values for gaussian input to what I thought corresponded to my system, i.e.:

levelOfTheory B3LYP
basisSet 6-31G*
clusterCharge CLR 5
clusterSpin 1
gaussianNProc 2
gaussianMem 3000MB




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Received on Tue Jul 09 2013 - 01:00:02 PDT
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