Reg: LangevinPistonDecay and LangevinPistonPeriod

From: Akshay Bhatnagar (
Date: Thu Jul 24 2014 - 02:04:25 CDT

Hello everyone

I have performed an equilibration of cystine amino acid for 10ns with
varying oscillation and damping constants, surprisingly i found that
integrity of the system was maintained in following cases only:

1) Oscillation constant=10,000,00 and damping constant=5,000,00
2) Oscillation constant=1000 and damping constant=500
3) Oscillation constant=500 and damping constant=250
4) Oscillation constant=200 and damping constant=100

but in the below mentioned cases the integrity was NOT maintained:

1) Oscillation constant=1,000,00 and damping constant=50,000
2) Oscillation constant=10,000 and damping constant=5,000
3) Oscillation constant=800 and damping constant=400

Can anyone please explain why is there such an irregular trend in the

Thank you very much

With Regards
Akshay Bhatnagar
PhD Student
BITS Pilani Hyderabad Campus

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