AMBER Archive (2009)

Subject: Re: [AMBER] using RESP program

From: Ganesh Kamath (gkamath9173_at_gmail.com)
Date: Wed Oct 07 2009 - 05:36:13 CDT

Use espgen facility in AMBER
espgen -i g.out -o <filename>.out
g.out is the output file from Gaussian/98/03 after minimization at HF/6-31g*
and using pop=mk iop(6/33=2)

On Wed, Oct 7, 2009 at 6:30 AM, gunajyoti das <guna_das78_at_yahoo.co.in>wrote:

> Hi Amber users,
> I tried to convert the ESP charges calculated by Gaussian 03 to the
> format that RESP program (supplied with Amber10) can read. But I do not know
> how to design the esp.sh script ( written below ) for my Amber10 package.
>
>
>
>
>
>
>
> #!/bin/csh
> xlf /usr/local/apps/amber9/src/resp/readit.f
> grep "Atomic Center " $1 > a
> grep "ESP Fit" $1 > b
> grep "Fit " $1 > c
> ./a.out
> rm -f a b c a.out readit.o
> Kindly help me out.
> With regards
> Thank you
>
>
> Gunajyoti
> NEH University
> India
>
>
>
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