AMBER Archive (2009)
Subject: Re: [AMBER] command for RESP fitting
From: bharat lakhani (lakhbharat_at_gmail.com)
Date: Mon Jul 20 2009 - 02:01:23 CDT
I have calculate charges on the FE-PORPHYRIN complex. what i have to do next
in order to make prepin file and frcmod.
On Thu, Jul 16, 2009 at 8:04 PM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:
> Dear Bharat Lakhani,
> I have gaussian output file of FE-PORPHYRIN
>> complex.I want to calculate RESP fitting charge on FE-PORPHYRIN by using
>> AMBER.How can i go for it.Please help me out. Thankyou
> This is a quite complex task: You will have to do some important testing to
> get a "correct" optimized structures, MEP and RESP charges.
> A RESP charge model for metal complexes will be provided in R.E.D.
> Server/R.E.D. IV soon. See the "R.E.D. Server news" for more information.
> regards, Francois
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