AMBER Archive (2007)

Subject: Re: AMBER: Input required for RESP

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Quoting Neelanjana Sengupta <senguptan_at_gmail.com>:

> To calculate the RESP charges in antchamber, the input required is a
> gaussian output file.
> Can this be the output of ANY Gaussian calculation, or is it something
> very specific?

Please see the tutorial @ http://q4md-forcefieldtools.org/Tutorial/
you will find information about the RESP program.

@ http://q4md-forcefieldtools.org/REDDB/ you will find many basic
examples in the RESP ESP charge DDataBase to understand RESP inputs.

and @ http://q4md-forcefieldtools.org/RED/ you will find the RESP ESP
charge Devive program (version III) that can help you to interface
Gaussian/RESP.

I would start using basic examples. Ethanol, DMSO, etc...

regards, Francois

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