Re: nonbonded pairlist update

From: Andrew Aird <a.aird_at_physik.uni-stuttgart.de>
Date: Thu 26 Oct 2000 23:38:28 +0200

Dear Mr Crowley

Thank you a lot for your reply.
I'm not very experienced in Molecular Dynamics Simulation.

I hoe you don't mind, if I just tell you what I'd like to do and why. Maby you
can tell me if/where I'm wrong...

My system is very large (20000 atoms), at least for my standards...

Is it right that the electrostatic energy contribution is calculated only, when
a new pairlist is written? And if so, couldn't I save calculation time (that is
my biggest problem) by chosing a larger timestep for the nonbonded pairlist
update. I'm aware of the loss of accuracy, but I want to apply internal
restraints on most of the atoms anyway... (rigid bodies connected by a linker)
I'm interested in the relative movement of these "rigid bodies".
So the resulting movement should be on a larger timescale. That's the reason I'm
interested in manipulating the frequency of the nonbonded pairlist update...

With regards,

Andrew Aird

---------------------------------------------------------
Andrew Aird
3. Physikalisches Institut
Universitšt Stuttgart
Pfaffenwaldring 57
70569 Stuttgart
Deutschland
---------------------------------------------------------
e-mail: a.aird_at_physik.uni-stuttgart.de
Received on Thu Oct 26 2000 - 14:38:28 PDT
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