Quoting Neelanjana Sengupta <senguptan.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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jul 15 2007 - 06:07:03 PDT
