Dear Amber Users,
While I was trying to understand antechamber step by step, I realized
something. In page # 78 of the Amber Manual, there is an example for
respgen. I think there is a misprint. It is a 2 stage resp fitting method.
By using respgen, the sustiva.respin1 and sustiva.respin2 input files are
created. Later, using resp, someone can do the 2 stage resp fitting. But I
think the 2nd resp fitting command in the manual is wrong. Namely, it
should be
resp -O -i sustiva.respin2 -o sustiva.respout2 -e sustiva.esp -q
qout_stage1 -t qout_stage2
Meanwhile, I think it might be useful to add the following command to this
example before starting on it.
antechamber -i sustiva.out -fi gout -o sustiva.ac -fo ac
Antechamber is a multifunctional program which can perform many file
conversions, and assign atomic charges and atom types. Therefore, before
starting this example, someone needs a file called sustiva.ac And because
someone has the Gaussian Output file at hand, he/she needs to convert it
to an Antechamber file format before starting on this example.
Best,
--
Ilyas Yildirim
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Received on Wed Apr 07 2004 - 23:53:00 PDT
