Re: Maximum Timestep for NAMD

From: Richard Overstreet (roverst_at_g.clemson.edu)
Date: Thu Feb 07 2019 - 14:51:30 CST

Alex,

10fs will not work and this has been brought up before in the mailing
list. In general the timestep is limited by the fastest degree of
freedom in the system. i.e. bond vibration. 2fs is generally the limit
with shake.

See: Molecular Modelling by Andrew Leach and other references.

-Richard

On 2/7/19 3:24 PM, Alex Saad-Falcon 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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