Subject: Small MD programs?

From: <[email-masked]>
Date: Tue, 6 May 1997 13:44:51 +0200

Hi,

    A prof here is interested in having his students get some experience with
MD simulations on PCs.  He wants to know if there are any free or cheap
programs that will handle 125 to 1000 water molecules.

    Any advice?

						Mark

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From: Kenneth Geisshirt <[email-masked]>
Date: Tue, 6 May 1997 16:56:20 +0200 (MET DST)

> programs that will handle 125 to 1000 water molecules.

Try to write to Jiri Kolafa ([email-masked]). He has written a
program called cook which is a general-purpose MD program. DL_poly is
another possibility (write to W. Smith - [email-masked]). 

Best regards
  Kenneth

+-------------------------------------------------------------+
| Kenneth Geisshirt                             Ph.D.-student |
| Dept. of Life Sciences and Chemistry    Roskilde University |
+-------------------------------------------------------------+
| E-mail: [email-masked]    Phone: +45 4675 7711, ext 2785 |
+-------------------------------------------------------------+

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From: Keith Refson <[email-masked]>
Date: Tue, 6 May 97 20:08:39 BST

> programs that will handle 125 to 1000 water molecules.

Hmm. You wrote "small" in the subject line...  My program "Moldy" can
not be described as "small" but it is free and it will handle 1000
water molecules.  A quick, educated guess suggests that it will use
about 5MB of memory to do that, and it will compile on a PC if you
have an ANSI C compiler.

See "http://www.earth.ox.ac.uk/~keith/moldy.html".

Keith Refson
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