AMBER Archive (2007)

Subject: AMBER: replica exchange simulation

From: Ji-Lai Li (jlutcc_at_gmail.com)
Date: Sat Sep 15 2007 - 19:58:06 CDT

Dear Amber Users:
    I have one question on the replica exchange simulation. Can you give
me the answer? Many thanks in advance.

Suppose there are N replicas (1,…,M,….N) in replica exchange simulations.
The replica M corresponds to the temperature of interest, i.e. we want to
compute the thermal averages for the replica M simulated at the temperature
TM. Usually, each replica is simulated using canonical ensemble. Is it
possible to replace canonical simulation in one of the replicas, say n
(1<=n<=N, but n≠M), with microcanonical simulation without violating the
canonical distributions in other replicas, including the replica M?

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