NVT Cons Qty increases after pre-equilibration with NVE

Jerry Tanoury jerryt... at gmail.com
Mon Sep 10 12:52:42 CEST 2018



Dear Forum,

I am running an NVT (Nose-Hoover thermostat) MD calculation starting from a 
30 ps NVE-equilibrated system.  The input file for the NVE calculation and 
the corresponding .ener output (for the final 10 ps) are attached.  The NVE 
system appears to be equilibrated.  However, when I use the NVE .restart 
file to start my NVT calculation, I have a constant increase in the Cons 
Qty (input and .ener files attached).  I am using the default Nose-Hoover 
thermostat and settings for v 5.1 (THERMOSTAT - Nose, REGION - global)  I’m 
not sure if this is a result of the thermostat type or settings, or 
something else.  Any help is appreciated.

 

Best regards,

Jerry
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