[CP2K-user] [CP2K:17963] references for NPE ensembles

[Jürg Hutter]

This is probably the best reference for the implementation of most ensembles:

@Article{Martyna1996,
  author  = {Martyna, Glenn J. and Tuckerman, Mark E. and Tobias, Douglas J. and Klein, Michael L.},
  title   = {Explicit reversible integrators for extended systems dynamics},
  journal = {Mol. Phys.},
  year    = {1996},
  volume  = {87},
  number  = {5},
  pages   = {1117--1157},
  month   = apr,
  doi     = {10.1080/00268979600100761},
}

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of fsai... at gmail.com <fsaizpoy at gmail.com>
Sent: Saturday, October 29, 2022 12:35 PM
To: cp2k
Subject: [CP2K:17950] references for NPE ensembles

Dear CP2k developers,
I would like to know what references were used to implement the NPE ensembles for running MD simulation in CP2k. In the manual page for ENSEMBLES<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE>, I see three citations but they seem to refer to other ensembles.

Sincerely,

 - Fernan Saiz, PhD
Scientific Data Management Engineering - Computing Division
ALBA synchrotron

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a15ff05e-7bf9-4682-b060-6055b2ca8eedn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/a15ff05e-7bf9-4682-b060-6055b2ca8eedn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075916B29B5A4B618FE598289F379%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.