From: Aravinda Munasinghe (aravinda1879_at_gmail.com)
Date: Fri Feb 08 2019 - 09:07:55 CST
You can try using Hydrogen Mass Repartitioning scheme to increase time step
(from 2fs --> 4fs ). Refer to the following paper for more information.
If you wanna do this, you can use parmed within ambertools to get
corresponding namd input files.
On Thu, Feb 7, 2019, 3:25 PM Alex Saad-Falcon <alexsaadfalcon_at_gmail.com
> Hi all,
> What is the maximum acceptable timestep for NAMD? I would like to run
> longer (1ns to 1ms) simulations, and I am wondering how much I can increase
> the timestep (to 10fs or 100fs) without detracting terribly from accuracy.
> What do I need to consider?
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