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VERSION:2.0
PRODID:-//Memento EPFL//
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SUMMARY:CECAM School: "Enhanced sampling methods with PLUMED"
DTSTART:20230703T090000
DTEND:20230706T173000
DTSTAMP:20260406T183345Z
UID:0f253fabc2aeec3ad8ec868181f71287e9537c5c07d18f6d045ecb7c
CATEGORIES:Conferences - Seminars
DESCRIPTION:You can apply to participate and find all the relevant informa
 tion (speakers\, abstracts\, program\,...) on the event website: https://w
 ww.cecam.org/workshop-details/1200\n\nPlease consult this page before appl
 ying: https://github.com/plumed/cecam2023/blob/main/README.md.\nDeadline 
 for applications: May 4th 2023.\n\nDescription:\nIn recent years\, atomist
 ic molecular dynamics (MD) simulations have gained a central role in chemi
 stry\, computational biology\, and condensed-matter physics. Unfortunately
 \, the large numbers of particles in realistic cases and the complex physi
 co-chemical models that must be used in order to get accurate results make
  simulations of biomolecules and solid-state materials computationally exp
 ensive. As a result\, direct MD simulations can only provide insights into
  processes that occur on relatively short time scales. The study of rare e
 vents such as protein folding\, drug binding\, chemical reactions and phas
 e transitions remains computationally prohibitive in many cases of interes
 t. To extend the time scale accessible in typical MD simulations\, several
  powerful enhanced-sampling methods have been developed over the years. Th
 is school will teach students how to run these enhanced-sampling calculati
 ons using the open-source PLUMED library (www.plumed.org).  The students 
 will be introduced to this area through a series of online classes that th
 ey will be expected to complete before the “in-person” school\, which 
 will be composed of a two-day hands-on tutorial and a two-day user meeting
  where presentations on the state of the art will be given.  \nWe have d
 esigned this school  to be consistent with our conception of PLUMED as a 
 living codebase.  We always seek to encourage users to contribute new cod
 e to PLUMED so that their methods can be shared with the broadest possible
  user base via an open-source model. This flexibility has made the code po
 pular\, and the PLUMED papers published in 2008\, 2014 and 2019 have recei
 ved 3\,652 citations in total. The PLUMED consortium and the PLUMED-NEST r
 epository were introduced in 2019 (www.plumed-nest.org). This consortium c
 urrently involves 76 members from 52 different institutions across 17 diff
 erent countries.  This consortium aims to transform the way researchers c
 ommunicate the protocols used in MD simulations to maximize the impact of 
 new research and promote the highest possible standards of scientific repr
 oducibility.  At the heart of this effort is PLUMED-NEST nest\, which is 
 a website that users can use to deposit PLUMED inputs that have been used 
 in their un/published simulations. Currently\, PLUMED-NEST hosts 198 proje
 cts contributed by users and a total of 1212 examples of PLUMED protocols.
 \n\nReference\n[1] M. Bonomi\, D. Branduardi\, G. Bussi\, C. Camilloni\, D
 . Provasi\, P. Raiteri\, D. Donadio\, F. Marinelli\, F. Pietrucci\, R. Bro
 glia\, M. Parrinello\, Computer Physics Communications\, 180\, 1961-1972 
 (2009)\n[2] G. Tribello\, M. Bonomi\, D. Branduardi\, C. Camilloni\, G. Bu
 ssi\, Computer Physics Communications\, 185\, 604-613 (2014)\n[3] The PLU
 MED consortium\, Nature Methods\, 16\, 670 (2019)\n[4] www.plumed.org\n[5]
  www.plumed-nest.org\n[6] G. Bussi\, G. Tribello\, Analyzing and Biasing S
 imulations with PLUMED\, 2019\n[7] A. Barducci\, J. Pfaendtner\, M. Bonomi
 \, Tackling Sampling Challenges in Biomolecular Simulations\, 2014\n[8] G.
  Bussi\, D. Branduardi\, Free-Energy Calculations with Metadynamics: Theor
 y and Practice\, 2015\n[9] https://www.plumed.org/masterclass\n[10] J. Hen
 in\,T. Lelievre\, M. R. Shirts\, O. Valsson and L. Delmotte\, Enhanced sam
 pling methods for molecular dynamics simulations (20222) archive
LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
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