Subject: CCL: MD Constraints

From: Garcia Edgardo <[email-masked]>
Date: Tue, 18 Oct 1994 19:45:03 -0600 (MDT)

Hi netters,

I have some questions on constrained dynamics.

Using bond (and angle ?) constraints we can
force a better exploration of the conformational
space of molecules.
Is it possible to make a better sampling of
conformations using MD in which the equations
or algorithm are not modified but the force
constants in the model are enlarged ?
In this way the bonds and angles will
be forced to stay almost frozen by a pronounced
potential well ?

Edgardo Garcia
Cristol Chem. & Biochem.
Univ.of Colorado, Boulder CO, USA