[gmx-developers] Multiple time step in gmx 2021

Berk Hess hess at kth.se
Mon Feb 8 09:16:47 CET 2021


This is more of a users question, so for the forum, but I'll answer here 

I realize now that I forgot to add a section on MTS to the manual (I had 
planned to do this before the release). The algorithm is standard 
r-RESPA. The word "efficient" refers to the implementation. My original 
goal was to replace the GROMACS virtual site setup with 4 fs time-step 
with MTS where only bonds and angles are evaluated every 2 fs, but that 
turns out to lead to instabilities with the Amber, and likely also 
Charmm, force field that occur infrequently (every few 100 ns).



On 2/8/21 5:18 AM, Jagannath Mondal wrote:
> Dear Developers
>   We see that the gmx-2021 release notes suggest an efficient 
> multiple-time-step algorithm has been introduced in this version. I 
> found some information about key-words in the recently published 
> user-manual of gmx-2021. However, in the documentation part, I could 
> not find any reference or any discussion of the underlying algorithm 
> of this multiple-time-step algorithm.
> I wanted to check if there is a test-case that has been published on 
> multiple-time-step algorithms that one can benchmark against.
> Regards
> Jagannath

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