From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Nov 29 2016 - 10:16:11 CST
On Tue, Nov 29, 2016 at 5:54 AM, Harish Srinivasan
> I am trying simulate micellar systems like SDS, SDBS micelle in water. I
> equilibrated the system for 20 ns using NPT Langevin piston.
> Even after 20 ns run, the average temperature remained at 295 K for the
> system (I am still pondering why this happened), so I used rescale velocity
> (with rescalefreq 2 timesteps) for 500 ps.
> After this I ran a NVE simulation (meaning, i switched off all the
> thermostats and barostats) for about another 20 ns, the total energy of the
> system seemed to change about 20000 units in the span of 20 ns.
> I am using 1 fs timestep, with 2fs for non-bonded forces and 4fs for full
> electrostatics. No rigidity imposed.
1 fs is far too large a time step for unconstained hydrogen atoms. try
something in the range 0.25 - 0.5fs
> Thank you,
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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