From: Life Sciences Inc (contact.lifesciences.inc_at_gmail.com)
Date: Fri Feb 17 2017 - 11:04:12 CST
thanks all, now I am able to run the job with 2 electrostatics I changed
langevinPistonPeriod 50.0 to 100.0 and langevinPistonDecay 25.0 to 50.0.
On Fri, Feb 17, 2017 at 5:52 PM, Life Sciences Inc <
> I am attaching the volume graph after 2ns of simulation it is well
> equilibrated, I am able to run NPT simulation with 1 fullElectFreq for
> longer time.
> I started with initial box size of 108.332628222 102.142192324
> 88.7370760024 and even after 50 ns of simulation the box size is
> 106.702677676 100.605381809 91.5773135326, I dont think so 2 or 3 Ang is
> much of the difference between initial and final simulation.
> [image: Inline image 2]
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