From states@ncbi.nlm.nih.gov Sat Mar 14 17:32:40 1992
Date: Sat, 14 Mar 92 17:33:43 EST
From: states@ncbi.nlm.nih.gov (David States)
To: jkl@ccl.net
Subject: Re: Time step in MD
Status: R

|> 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@ccl.net

David States
National Center for Biotechnology Information / National Library of Medicine