I would like to ask if anyone could advise me.
I perform force field parametrization. I applicated geometry-optimized
z-matrix for recalculation of electrostatic potential (ESP) for this
optimized structure. So now I have gaussian output and in order to run
RESP calculation I need to prepare RESP input from GAUSSIAN output. Does
anyone now how to do it ?
In AMBER manual there is only written that "a quantum mechanical
program, such as Gaussian (g94) must be used to generate the ESP input
for RESP". But how to do it ?
Thank you for instruction,
Yours sincerely, Martin Klvana
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Martin Klvana
National Centre for Biomolecular Research
Masaryk University, Faculty of Science
Kotlarska 2
Brno 61137
CZECH REPUBLIC
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Received on Mon Mar 17 2003 - 13:53:02 PST
