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

From: Wei Zhang <>
Date: Tue, 24 Jul 2007 10:29:19 -0500

Carlos Simmerling wrote:

> yes, it is just that there is a huge amount of unnecessary communication
> for NEB, not sure if that' true for PIMD also. for example, in NEB all
> beads
> share coordinates with all other beads. I've changed my version so
> that only
> neighbors communicate. I've also gotten rid of the extra velocity
> communication
> and I think we can get rid of the extra force communication with a
> little work.

For primary PIMD, it could be true, you just need change the code to
estimate the
kenetic energy.

For Normal Mode PIMD and CMD, it is not true, since both requires the
and velocities to do the transformation.


Received on Wed Jul 25 2007 - 06:07:35 PDT
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