Hi,
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.
thanks
Yannick
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Received on Fri Oct 22 2010 - 08:00:03 PDT
