On Fri, Jan 18, 2013 at 4:41 PM, David A Case <case.biomaps.rutgers.edu>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
> release...it's
> 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
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Jan 18 2013 - 14:30:02 PST
