Re: [AMBER] 2.5 fs integration time step

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Mon, 19 Apr 2021 09:02:59 -0400

if you use hydrogen mass repartitioning (in parmed) then you should be able
to use a 4fs time step, we do this for most of our simulations.
https://pubs.acs.org/doi/10.1021/ct5010406

On Mon, Apr 19, 2021 at 8:49 AM <h_sahakyan.mb.sci.am> wrote:

> Dear Colleagues,
>
> Some researchers use the 2.5 fs integration time step, an example
> is this work How Fast-Folding Proteins Fold | Science (
> https://science.sciencemag.org/content/334/6055/517/tab-article-info). Do
> you have any ideas on how 2.5 fs can affect MD simulations?
>
> All the best,
> Harutyun Sahakyan
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Received on Mon Apr 19 2021 - 06:30:03 PDT