From Keith.Refson@earth.ox.ac.uk  Mon Feb 28 06:04:08 1994
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From: Keith Refson <Keith.Refson@earth.ox.ac.uk>
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Date: Mon, 28 Feb 94 10:31:19 GMT
Message-Id: <26135.9402281031@rahman.earth.ox.ac.uk>
To: CHEMISTRY@ccl.net
Subject: MD program, "Moldy"


Last week somebody posted a message to this list about my MD code,
moldy. I discovered this when, to my surprise I saw that it had been
downloaded 46 times in three days!  I am gratified to see such interest,
and very happy to make it generally available to the scientific community.

There are a few points I would like to make,  the most important 
one first.

  I am keeping an "announcements only" list of email addresses of anyone
  who uses the program for notification of updates, bugs, fixes and so
  forth.  Please contact me if you would like to be added to this list,
  by email to Keith.Refson@earth.ox.ac.uk.

Second, here's a bit more about what the program does, extracted from
the README files in the distribution:

  Moldy is a general-purpose molecular dynamics simulation program which
  I wrote initially for my own research into aqueous solutions at mineral
  surfaces.  However it is sufficiently flexible that it ought to be
  useful for a wide range of simulation calculations of atomic, ionic and
  molecular systems. It is targetted at solids and liquids, and does not
  (in the current version) allow for molecular flexibility which
  restricts is appicability for biomolecular purposes.

  The source code is available by anonymous file transfer from Oxford.
  Connect to "earth.ox.ac.uk" using "ftp", with an account name of
  "anonymous" and your email address as password.  The relevant files are
  all in the "/pub" directory and are

  * moldy-2.6.tar.Z     - The Unix distribution (also for MSDOS)
  * moldy-2.6.com       - The VMS distribution
  * moldy-manual.ps.Z   - The Manual in PostScript form.  Note that
                          the distribution files already contain 
                          the LaTeX source.

  The PostScript version of the manual is for those who don't have LaTeX
  installed on their systems.  The distribution files already contain
  the LaTeX source.

Third, I welcome any comments, suggestions, example system
specification files you have, and in particular any improvements you
make to the program.

Finally, if you publish a paper in a scientific journal where any of
the work described used "moldy"  I would must ask you to include a
small ackowledgement for the use of the program.

Keith Refson
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