Re: Time step in MD

From: states -8 at 8- ncbi.nlm.nih.gov (David States)
Subject: Re: Time step in MD
Date: Sat, 14 Mar 92 17:33:43 EST

|> The discussion on the cutoff distances and time steps is very
 stimulating.
 |> However, I do not understand something here.
 It was not clear to me from your note what you did not understand, but
 it seemed to be related to Monte Carlo step size.  The choice of step
 size in MC is purely an issue of computational efficiency.  Too small
 a step and you spend all of your time sampling the same region of
 conformational space.  Too large a step and you reject an excessive
 number of steps because they have unfavorable energies.
 I apologize if I have totally missed the point of your question.
 |> Jan Labanowski
 |> Ohio Supercomputer Center
 |> jkl -8 at 8- ccl.net
 David States
 National Center for Biotechnology Information / National Library of Medicine