Hi All,
Ray here. If it helps, I am a reasonably competent programmer. I
can apply
patches/code changes if they might be needed.
Ray
On 3/13/2012 11:27 AM, Divya Neelagiri wrote:
Hello everyone,
I need avogadro to perform minimization and some other operations on
proteins. We installed avogadro on quarry which is a super computer
at IU. In quarry we cant see the interface (graphics), we can only
work with the scripts and commands. For other softwares like VMD for
example have an option specified of how to turn off the graphics eg.,
"vmd -dispdev eof -exit". I was wondering if there was any such
similar command for avogadro because in quarry if we are not able to
turn off graphics it wont execute. It just quits. Please suggest me
what to fo on this issue.
Thank you,
Divya
On Sun, Mar 11, 2012 at 7:36 PM, Ray Sheppard <rshep...@iu.edu
<mailto:rshep...@iu.edu>> wrote:
Hi Dave, Thorsten,
Please meet Divya. Hi Divya. Divya is the researcher in the
School of Pharmacology
who is taking the lead in this project. I am just an old
physicist that got pressed into
supercomputer duty about 30 years ago and hasn't figured out how
to escape yet :)
Divya can explain what she was trying to do and the issues she
is trying to overcome.
Please just keep me in the loop in case I need to build, rebuild
or modify something.
I have a GAMESS-UK copy on the machine, but it is getting a bit
old. I do not think we have
GAMESS-US on this machine. It might be living on Big Red. Thanks
guys for helping.
Ray
On 3/11/2012 1:20 PM, Thorsten Hoffmann wrote:
Why not use Gamess (US)? Avogadro can create an inputfile for
Gamess. Gamess (and cfour) run on clusters.
sincerely,
Thorsten
On Fri, Mar 9, 2012 at 1:28 PM, Ray Sheppard<rshep...@indiana.edu>
<mailto:rshep...@indiana.edu> wrote:
Hello Avogadro Development folks,
I recently installed Avogadro on a supercomputer for the School of
Pharmacology.
These machines work within a batch job environment. I was asked:
"can you please tell me the command to execute avogadro without graphics?"
I don't think this is possible with Avogadro -- AFAIK we never
anticipated a use case that wouldn't need the display. What do they
need to do in avogadro without graphics?
It may be possible to accomplish what they need with some of the
openbabel command-line tools? See
http://openbabel.org/wiki/Guides
Hope this helps,
Dave
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------------------------------------------------------------------------------
Virtualization& Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
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Thanks
Divya
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