Re: [AMBER] RESP procedure

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Wed, 23 Apr 2014 08:41:20 +0200

Dear Ahmet,

You could use R.E.D. Server Dev. at
   http://q4md-forcefieldtools.org/REDServer-Development/

I wonder if HF/6-31g(d) is suitable in yoru case; see the RESP-X1
charge model (or RESP-X11).

regards, Francois


> 1-) I must conduct the geometry optimization using the ONIOM method
> and the B3LYP/6-31g(d):AMBER level of theory. Therefore I have to
> use Gaussian software?
>
> 2-) I want to charges of residues bound to metal and metal in active
> site at HF/6-31g(d) level of theory using the RESP procedure. Can I
> do it using AMBER? Which tool(s) should I use? And can you suggest
> me a tutorial?



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Received on Wed Apr 23 2014 - 00:00:03 PDT
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