Re: amber-developers: weirdnesses in Langevin dynamics code

From: John Mongan <>
Date: Tue, 24 May 2005 10:45:14 -0700

> John Mongan has code for multiple "streams" of random numbers (I think),
> might be implemented here. But basically, there is probably nothing
> with the code as it stands.

Yes, I reorganized amrand a couple years ago such that it's fairly easy to

create your own "private" sequence of random numbers. Hopefully it's clear

how to use it from the code, or the constant pH code can be used as an
example; if not, I'll explain.

Constant pH needs to be able to generate the same random number on all
nodes so that the Monte Carlo step can be synchronized without needing MPI

comms (I gather that NEB has a similar requirement). I ended up
implementing the "private streams" approach because depending on the main
generator to remain synchronized between nodes seemed to be a fragile

Received on Wed Apr 05 2006 - 23:49:56 PDT
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