Subject: Simulation of metals

From: Howard Alper <[email-masked]>
Date: Thu, 22 Jan 1998 12:50:06 -0600

Hello all,

  I am preparing to do molecular dynamics simulations of metals.  I
was wondering if anyone put there knows of any work that has been
done for metals (and I mean essentially bulk metals, not metal ions
that are part of a biomolecular complex) with either CHARMM or
DISCOVER.  I am specifically interested in copper and chromium.  I
realize that the many-body nature of interactions in metals makes
their treatment within the pairwise-interaction assumption employed
by CHARMM and DISCOVER unlikely, but if any of you know of any such
work on metals with these programs - especially parameterization -
please let me know.  Of course I will summarize to the group.  You
can respond to the list, or to me directly at [email-masked] .  Of
course I will summarize to the group.  Thanks.

  Howard Alper

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From: Mike Kotelyanskii <[email-masked]>
Date: Thu, 22 Jan 1998 16:19:17 -0500 (EST)

There is plenty of simulations on bulk metals and precisely due to
reason you've mentioned, doing it with DISACOVER or CHARMM is not a good
idea IMHO. Metals usually have multi-bodu interactions and not very 
long-range interactions.
I would try to write the MD code from the scratch. OIt's not that 
difficult you can actually start with examples from let's say 
Allen & Tildesley or othe rsimulations textbook and use codes given there
as a starting point, all you would have to do is basically write
your own force routine. As the interactions are not lon-ranged, using of 
neighbor lists or linked-cells will be very helpful.

Hope this helps,
Mike

-------------------------------------------------------------------------------
Michael J. Kotelyanskii	                     Phone (814) 863 43 81
Polymer Science Program			     FAX   (814) 865 29 17
Department of Materials Science and
Engineering                                  [email-masked]
Pennsylvania State University                http://www.plmsc.psu.edu/~kotelyan
University Park, PA 16802, USA
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On Thu, 22 Jan 1998, Howard Alper wrote:

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