Re: Maximum Timestep for NAMD

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.
https://pubs.acs.org/doi/10.1021/ct5010406
If you wanna do this, you can use parmed within ambertools to get
corresponding namd input files.
Best,
Aravinda Munasinghe

On Thu, Feb 7, 2019, 3:25 PM Alex Saad-Falcon <alexsaadfalcon_at_gmail.com
wrote:

> 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?
>
> Thanks,
>
> Alex
>

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