Re: [AMBER] reaidt.f problem

From: Premila Samuel Mohan Dass <>
Date: Sun, 4 Mar 2018 20:26:52 +0000

You can use espgen, Amber program, to extract ESP fit center from the gaussian output file. Gaussian does not calculate RESP charges, have to use Amber resp program to do that.
For example, use: espgen -i gaussian.log -o esp_espgen.esp

Then prepare the other input files for use with Amber’s resp program with Amber’s respgen.

Premila P. Samuel, Ph.D.
Post-Doctoral Associate,
Dr. David Case research group,
Center of Proteomics,
Rutgers University,
174 Frelinghuysen Road,
Piscataway, NJ 08854

On Mar 4, 2018, at 3:19 PM, Barış Kurt <<>> wrote:

++and also I calculated RESP charges with gaussian09 now I don't know how
to import them into AMBer as a dat files?

2018-03-04 23:11 GMT+03:00 Barış Kurt <<>>:

Sir, of course first I compiled fortran (otherwise it would be impossible
to get "syntax error") . I don't want to use RED I have no time for
learning another program.

2018-03-04 16:41 GMT+03:00 David A Case <<>>:

On Sun, Mar 04, 2018, Barış Kurt wrote:

I found readit.f on amber web site and copied pasted it but when I try
run it I got

syntax error near unexpected token `('

What do you mean by "try to run it"? This is Fortran program, which
would need to be compiled first. Can you say exactly what you did.

But further, this file is 20 years old, and not a part of Amber anymore.
What do you expect it to do? What problem are you trying to solve?

If you want to do RESP calculations, I'd suggest trying the R.E.D. web
site (see pointers at<>).


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Received on Sun Mar 04 2018 - 12:30:04 PST
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