AMBER Archive (2009)

Subject: Re: [AMBER] using RESP program

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Oct 07 2009 - 15:04:38 CDT

Dear Ganesh & Gunajyoti,

You might use the R.E.D.-III.3 tools
http://q4md-forcefieldtools.org/RED/ to derive RESP & ESP charges and
to generate force field libraries for molecules and molecular fragments.

regards, Francois

> 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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