AMBER Archive (2004)

Subject: AMBER: SANDER general questions.

From: Osman Gani (osman.gani_at_fagmed.uit.no)
Date: Mon Mar 22 2004 - 11:37:18 CST

Dear amber users,
I want to ask some general questions concerning SANDER.
In the SANDER module (amber 7, page 94), it is said that, setting NTT=0 correspods to microcanonical ensemble; the other options don't correspond to common ensembles. Some aspects of the "weak-coupling ensemble" (NTT=1) have been examined, and rougly interpolate between microcanonical and canonical ensembles.

My questions are:
1)what are meant by canonical and microcanonical ensembles?
2) what is meant by weak-coupling ensemble?

I just want to undersatnd these terminology from the begining. So, anyone who has some free minutes can explain(as desciptive as possible) these matters to me. I would be very happy.

Thanks in advance,
Osman
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