Re: amber-developers: PIMD, NEB, LES - request for code inspection and tests

From: Francesco Paesani <>
Date: Tue, 24 Jul 2007 09:46:31 -0700


I think that for normal mode PIMD each node has to know all coordinates
because the propagation is done in a normal mode representation of the
quantum ring polymer while the forces are computed in the cartesian
representation. So, one has to go back and forth from normal mode to
cartesian coordinates.

It is possible that this is not ncessary for the velocities (which are
always the normal mode velocities), but I'm not sure about it.

I'm now travelling and I will check this as soon as I come back to Salt


On 7/24/07, David A. Case <> wrote:

> Wei, Francesco:
> For normal mode PIMD, do all beads need to know all coordinates and
> velocities? Are we sure we are doing the minimum amount of communication
> needed?
> ...thx...dac
Received on Wed Jul 25 2007 - 06:07:37 PDT
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