Re: Kb, Ktheta values for TIP3P water model

From: Axel Kohlmeyer (
Date: Wed Aug 06 2014 - 14:11:01 CDT

On Wed, Aug 6, 2014 at 2:57 PM, Hadi <> wrote:
> This thread started with a question about rigid models which use bond
> constraints in MD simulations, i.e., when the structure can be defined by
> bond constraints the network of bonds. This is one way to enforce a rigid
> body in a simulation, i.e. by imposing a sufficient number of bond
> constraints between the atoms in the unit. Therefore, in this thread I am
> using the term "rigid model" to pertain to these methods.

that is an irrelevant and incorrect distinction, since you were
comparing it to your MC code where you use a *different* method and
then concluded that "in MD" bonds are not fully rigid and "in MC" they
are. this an incorrect generalization and the basis of my criticism.
you are comparing apples and oranges and drawing a wrong conclusion.
the difference you were referring to is the difference between a rigid
body propagator and using a constraint solver and that has little to
do with MD vs. MC.

why not simply admit that you made a mistake?


> Hadi

Dr. Axel Kohlmeyer
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:42 CST