AMBER Archive (2009)

Subject: Re: [AMBER] installing resp on linux 64bit

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Mar 26 2009 - 14:37:22 CDT

Dear Aditya Chhikara,

> I'm trying to install "resp", the program "Red" uses for calculating resp
> charges.
>
> When I try and compile resp using the make command, I get the following
> error message:
>
> ../Compile L1 -P resp.f
> /home/adi.chhikara/RED-III.1-Tools-Files/plep/src/MACHINE: No such file or
> directory.
> make: *** [resp.o] Error 1
>
> I am working on a Linux 64 system. Does anybody know if resp was designed to
> run on a linux 64 system, and if not, does anybody have a precompiled binary
> I could use on a Linux 64 system?

It looks like you use the RESP version from "plep" i. e. that @
http://ambermd.org/Questions/resp.html
There is also a version available @
http://www.ccl.net/cca/software/SOURCES/FORTRAN/resp/index.shtml

In those two versions you need to copy a "machine" file (specific to a
computer system) in the corresponding src directory. Example for linux:
copy plep/src/Machine/Machine.linux_g77
into plep/src/MACHINE
(old way to compile AMBER)

To compile RESP from "plep" under 64 bits cpu, you need to remove the
option "-malign-double" from the MACHINE file (three occurences).

That being said these RESP versions are quite old. You should instead
use the last version available in the AmberTools
http://ambermd.org/AmberTools-get.html.

regards, Francois

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