AMBER Archive (2009)

Subject: Re: [AMBER] command for RESP fitting

From: FyD (
Date: Thu Jul 16 2009 - 09:34:28 CDT

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

regards, Francois

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