Re: Adaptive tempering implementation in NAMD differs

From: Nicholas M. Glykos (
Date: Wed Sep 23 2015 - 05:45:40 CDT

> I ask because I've noticed extremely
> rapid and large changes in the system temperature (over 100K in under
> 1000
> fs) for simulations in which I have tempering turned on.

Which is consistent with the behavior of the temperature also seen
in Fig.6 of the Zhang & Ma paper (see 'Trajectory I').

             Nicholas M. Glykos, Department of Molecular Biology
      and Genetics, Democritus University of Thrace, University Campus,
   Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) 
     Ext.77620, Tel (lab) +302551030615,

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