Size of Timestep

From: Aditya Ranganathan (
Date: Mon Apr 05 2010 - 06:33:48 CDT

I`m running an all atom simulation (NVT ensemble) to study the interpeptide
interaction between ACTH and Beta Endorphin chains. I would like to know
about the value of the timestep which would be suitable for the same. I
generally use timestep 2fs for all my simulation. However, I would like to
know if I can use larger values of timestep, say 3fs. Will doing so cause
instability or lead to a decrease in accuracy.

I would like to try a timestep of 3fs as it directly gives a speedup in the
simulation and allows me to access longer simulation times. What dictates
the length of the timestep in any simulation? Is any timestep more than 2fs
not recommended?

Thanks ,

Srivastav Ranganathan
Junior Research Assistant,
IIT Bombay

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