AMBER Archive (2009)

Subject: RE: [AMBER] resp charge

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed May 20 2009 - 10:05:20 CDT

Hi Rabedi,

> #!/bin/csh
> xlf /usr/local/apps/amber8/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

On Linux you will either have gfortran or g77 depending on the version of
Linux you are using. Try 'which g77' or 'which gfortran' and see if it finds
one of them. If neither are found you need to install the compilers for your
Linux OS.

Then change xlf to match your compiler. E.g. g77. Also adjust the path to
match the path to the readit.f file on your system.

All the best
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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