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<div class="moz-cite-prefix">Hi,<br>
<br>
This is more of a users question, so for the forum, but I'll
answer here anyhow.<br>
<br>
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).<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2/8/21 5:18 AM, Jagannath Mondal wrote:<br>
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<div dir="ltr">Dear Developers
<div><br>
<div> 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.</div>
<div><br>
</div>
<div>I wanted to check if there is a test-case that has been
published on multiple-time-step algorithms that one can
benchmark against.</div>
<div><br>
</div>
<div>Regards</div>
<div>Jagannath</div>
<div><br>
</div>
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