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Re: [ESPResSo-devel] harmonic potential

From: Burkhard Duenweg
Subject: Re: [ESPResSo-devel] harmonic potential
Date: Wed, 22 Oct 2008 17:34:31 +0200
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I think Markus' remarks are very enlightening, and
probably an excellent suggestion.

Let me add: In my opinion, the ONLY reason why you
would like to have harmonic bonds available, to begin
with, is this: Gaussian chains have the notorious
advantage that you can solve some problems for them
analytically. I.e. they are good candidates for various
tests - for example, if you implement a shear flow
without hydrodynamic interaction and want to compare
with the Rouse model. For a Gaussian chain, you can
do this fully quantitatively. But there should be no
intrinsic necessity to run such a test in a parameter
region where the program fails, for parallelization

Some atomistic potentials include harmonic bonds, but
these are usually so stiff that one should never-ever
run into such "fluffiness" problems.

BTW: A strictly Gaussian chain has ZERO r_0!!!

Regards Burkhard.

| Burkhard Duenweg             e-mail: address@hidden   |
| Max-Planck-Institut          Phone:      +49-6131-379-198        |
|   fuer Polymerforschung      Fax:        +49-6131-379-340        |
| Ackermannweg 10              Home Phone: +49-6721-186221         |
| D-55128 Mainz                                                    |
| Germany                                                          |

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