AMBER Archive (2009)

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

From: aditya chhikara (adichhikara_at_gmail.com)
Date: Thu Mar 26 2009 - 16:36:50 CDT

Dear Francois,

Thanks a lot for your help. I downloaded the new version of RESP and the
program is working fine now.

Cheers,

Adi

On Thu, Mar 26, 2009 at 1:37 PM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> 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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