Re: nonbonded pairlist update

From: Andrew Aird <>
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
Received on Thu Oct 26 2000 - 14:38:28 PDT
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