AMBER Archive (2009)

Subject: [AMBER] the criterion of equilibrium

From: qiaoyan (qiaoyan_at_dicp.ac.cn)
Date: Fri Oct 23 2009 - 21:19:58 CDT

dear amber users:
    I want to know the criterion of equilibrium of molecular dynamics, when analysize the summary.ETOT, what can be called the system has equilibrated,in other words, how much the energy can diviate from the average?

2009-10-24

qiaoyan
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