[Pw_forum] one more question about energy conservation

[vega lew]

Dear all,

It is said that the total energy and constant of motion should be conserved
in the NVE process before temperature added.
But during thousands of NVE steps, the total energy and Constant of motion
is still changing in a small range.
For example, from 2100 step to 5400 step, the Constant of motion is in range
of -4369.53196 and -4369.53200;
Meanwhile the total energy is changing in range of -4369.55203 and
-4369.54708; Temperature is in range of 37 to 51.

Show I think the NVE calculation is running very well and I could further
add some temperature using nose thermostat?

best

vega


-- 
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Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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