[gmx-users] convergence of MD simulations,

Ali Alizadeh ali.alizadehmojarad at gmail.com
Tue Aug 19 16:30:27 CEST 2014

Dear All users,
I have been engaged in answering this question"how long should we continue
calculating to make sure we can get justifiable results?". Are there any
suggestions to dig out to find out when a system converges? I know this is
a too general question.
In case of my systems(confined structure, interface between fluid and
solid) after 1ns simulation my temperature fluctuation shows quite
convergence, my total energy corroborates this convergence too.


Ali Alizadeh

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