AMBER Archive (2002)

Subject: RE: RESP charges

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Apr 17 2002 - 10:28:58 CDT

Dear Vlad,

>Thanks for the answers.
>I have a problem with the esp.sh script. when I run it there is an
error
>message: "Command a.out not found"
>Does somebody know how to fix this?

I suspect one of two problems:

1) "." is not in your path. Try editing the script and change "a.out" to
"./a.out"

2) The compilation of a.out is failing. Try running the compilation
manually to create yourself the a.out file and then try running it on
the command line.

f77 /usr/local/amber6/src/resp/readit.f

Note, I have had problems using the gnu compiler g77 with readit.f. For
some reason it fails to wait for you to enter the number of atoms and
esp points. I got around this by using the portland group compiler
pgf77.

Hope this helps
Ross

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|\oss Walker

| Imperial College of Science, Technology & Medicine |
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