From: Hadi (dinpajooh_at_gmail.com)
Date: Wed Aug 06 2014 - 14:41:58 CDT
In Monte Carlo, you do not need to use a constraint solver to implement the
rigid models. This is what I like to emphasize: unlike MD, they can
"easily" be implemented. There is no need to solve a constraint. So I think
you are mistaken: "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."
I agree the term rigid model used in this thread is the one which uses the
bond constraints and the discussions pertain to the corresponding methods.
Thanks a lot for your comments.
Hadi
On Wed, Aug 6, 2014 at 12:11 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> On Wed, Aug 6, 2014 at 2:57 PM, Hadi <dinpajooh_at_gmail.com> 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?
>
> axel.
>
> >
> > Hadi
> >
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>
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