Re: [AMBER-Developers] Fwd: problems with ORCA...

From: Jason Swails <>
Date: Fri, 18 Jan 2013 17:12:44 -0500

On Fri, Jan 18, 2013 at 4:41 PM, David A Case <>wrote:

> On Fri, Jan 18, 2013, Ross Walker wrote:
> > Or just 'yum remove ORCA'? - Or whatever the Ubuntooo equivalent is?
> I'm pretty sure that /usr/bin/orca comes with a minimal Ubuntu
> on my virtual machine, to which I add only the stuff needed for Amber.
> In any event, it's clear that many users will have an existing orca
> program, and we have to live with that. Demanding that users know how to
> do an "absolute minimal" install (whatever that is), and to remove any
> programs that Amber doesn't like, is a non-starter. We can't really say
> that visually-impaired people can't use Amber....
> We might reasonably ask that Amber users wanting to use Frank Neese's
> program
> set up an ORCA (or maybe AMBER_ORCA) environment variable.

What about just adding it to the orca namelist input section? And maybe do
that with all external QM/MM calls? We can have a 'search path' option or
whatnot for testing... idk, just throwing out ideas.

> ...dac
> _______________________________________________
> AMBER-Developers mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER-Developers mailing list
Received on Fri Jan 18 2013 - 14:30:02 PST
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