From owner-chemistry@ccl.net Fri Jul  4 16:35:00 2014
From: "Andreas Bender, PhD Andreas.Bender++cantab.net" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: Jean-Claude Bradley Memorial Symposium - 14 July 2014, Cambridge/UK
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X-Original-From: "Andreas Bender, PhD" <Andreas.Bender:-:cantab.net>
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Date: Fri, 4 Jul 2014 20:59:05 +0100
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Sent to CCL by: "Andreas Bender, PhD" [Andreas.Bender]=[cantab.net]
Dear All,

I have been asked by Tony Williams to circulate this invitation to the CCL:

"Defining the Future for Open Notebook Science – A Memorial Symposium
Celebrating the Work of Jean-Claude Bradley"
http://inmemoriamjcb.wikispaces.com/Jean-Claude+Bradley+Memorial+Symposium

Jean-Claude Bradley was one of the most influential open scientists of
our time. He was an innovator in all that he did, from Open Education
to bleeding edge Open Science; in 2006, he coined the phrase Open
Notebook Science. His loss is felt deeply by friends and colleagues
around the world.

On Monday July 14, 2014 we shall gather at Cambridge University to
honour his memory and the legacy he leaves behind with a highly
distinguished set of invited speakers to revisit and build upon the
ideas which inspired and defined his life's work.

For more information on the symposium and registration details (which
is free) please visit
http://inmemoriamjcb.wikispaces.com/Jean-Claude+Bradley+Memorial+Symposium.

Best wishes,
Andreas

--
Andreas Bender, PhD
Lecturer for Molecular Informatics
Unilever Centre, Cambridge University
Institute: http://www-ucc.ch.cam.ac.uk
Group: http://www.ch.cam.ac.uk/group/bender/index
Personal: http://www.andreasbender.de


From owner-chemistry@ccl.net Fri Jul  4 17:18:00 2014
From: "Dr. Vitaly Chaban vvchaban%x%gmail.com" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: NAMD vs GROMACS?
Message-Id: <-50306-140704171641-8906-4l/hrEC/IHZDvjZ1pYtjvw]-[server.ccl.net>
X-Original-From: "Dr. Vitaly Chaban" <vvchaban++gmail.com>
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Date: Fri, 4 Jul 2014 17:15:54 -0400
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Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban##gmail.com]
I believe NAMD is somewhat easier while gromacs is faster.


Dr. Vitaly V. Chaban


On Wed, Jul 2, 2014 at 10:20 AM, Andras Borosy
andras.borosy[]givaudan.com <owner-chemistry-,-ccl.net> wrote:
> Dear Colleagues,
>
> I wish to run MD simulations by using  a relatively small host  system (with
> a small organic guest molecule) in batch mode at a parallel RedHat linux
> computer. NAMD vs GROMACS (or anything else) would be better for a novice?
>
> Many thanks,
>
> Andras Borosy
>
>