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Re: [ESPResSo] using rigid bonds
From: |
Christoph Junghans |
Subject: |
Re: [ESPResSo] using rigid bonds |
Date: |
Fri, 11 Apr 2008 15:54:33 +0200 |
User-agent: |
Thunderbird 2.0.0.12 (X11/20080213) |
Hi Ana,
the tolerances are relative, what means a bond is conserved when
abs(1-r/R) < tolerance
where r is the distance you have and R is the wanted distance.
Put something like 0.001 there.
Because the distance is fixed also the velocity of the particles have to
be the same, that is where the velocity tolerance comes into play.
And be careful the pressure correction is NOT taken into account, so
either you build it in yourself or use molecular pressure.
Bye,
Christoph
Ana Vila Verde schrieb:
Dear Espresso users/developers,
I am interested in trying rigid bonds in espresso. I had a look at the
documentation but I need a little more information: in what units should
I input the positional tolerance and velocity tolerance? Can anyone
provide a short explanation about what is the meaning of velocity
tolerance in this context? I am not familiar with the algorithm used to
implement rigid bonds, so I don't know why we need a velocity tolerance.
Thank you for your attention. Best regards,
Ana
--
Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
POBox 3148
D 55021 Mainz, Germany
Phone: +49 6131 379 335
Web: http://www.mpip-mainz.mpg.de/~junghans