[AMBER-Developers] ncsu hooks

From: Yannick SPILL <Yannick.Spill.pasteur.fr>
Date: Fri, 22 Oct 2010 16:31:29 +0200


I'm modifying amber 11 to change the way replica exchanges are done.
Specifically, sometimes replicas don't have an exchange partner, so they
just keep on simulating at the same temperature.
Now I don't really get what these ncsu hooks are and do, nor do I really
know what NCSU stands for. But most importantly, could you tell me if
it's necessary that each replica calls on_delta and on_exchange at each
turn? If so what should I do? call it with itself as argument? because
these functions are taking another replica number as argument. I'd
really appreciate your help.



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Received on Fri Oct 22 2010 - 08:00:03 PDT
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