Re: CCL:Re: parallel md+mc

 On Sat, 12 Sep 1998, Guido Germano wrote:
 > Sorry, but you don't need to start your MD run from an *equilibrated*
 > configuration. You can use MD itself to reach equilibrium. So the
 > question should be: from which configuration start? There are two main
 > possibilities: construct a regular crystal-like arrangement and melt it
 > rising the temperature, or construct a random arrangement at lower
 > density and compress it gradually during the first steps of the run.
 > The first approach is easier and good enough for your case.
 It really depends on the system; for uncoupled LJ particles with no
 connectivity, I'd agree that MC equilibration is probably unnecessary.
 For many (bio)polymer systems, especially for more exploratory work
 where crystal and/or NMR structures aren't available, some form of
 evaluating model built configurations is probably essential, and MC is a
 reasonable tool to use.
 > On Wed, 9 Sep 1998, Matthias Hloucha wrote:
 > > One important task is to construct an equilibrated start configuration
 > > before starting the md runs. Do you think it is resonable to use Monte
 > > Carlo techniques to equilibrate very many simple particles? Are you
 > > of any existing code in this area?
 The book "Computer Simulations of Liquids" by MP Allen and DJ
 should have what you need for this simple case of a LJ fluid; the
 program listings are online in a couple places (but, alas, not at the
 ftp site listed in the book).  They are on MP Allen's web pages at
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