29 Jun 2022



MDANSE (Molecular Dynamics and Lattice Dynamics to Analyse Neutron Scattering Experiments) School

Attendees at the MDANSE workshop



​June 29th – July 1st, 2022

Coseners House, Abingdon, Oxfordshire, UK​

MDANSE flyer 2022_march28.png
Following the success of MDANSE Schools in 2012, 2014, 2016 and 2018, MDANSE 2022 focusses on calculations of dynamics and vibrational properties of materials through dynamic structure factor S(q,ꞷ) using both DFT lattice dynamics and classical molecular dynamics (MD) codes in order to produce realistic simulated data, such as inelastic and quasi-elastic neutron scattering spectrum. ​

Through hands-on tutorials this school will show how widely-available simulation tools can be applied to the interpretation of neutron scattering data, particularly INS and QENS experiments.  The school focuses mainly the practical aspects of running and analysing simulations so that, numerical and experimental data can be directly compared and simulations can then be investigated in atomic detail. 

In addition to this, the integration of the calculated dynamic structure factor with instrument simulations to do full virtual experiments will also be discussed.
The expected attendees will be either neutron scientists with a good computational background, or computational scientist willing to do neutron experiments. Attendees will learn how to use existing computational tools to compute the measured signal starting from an initial structure, down to the neutron scattering intensity, helping to bridge the gap between experiment and simulation. Some previous knowledge of electronic-structure calculations and/or force-field based simulations is expected.  
This school will provide ample opportunities for collaborations and networking between neutron scientists, instrument simulators and computational chemists. We encourage early career researchers to apply to get exposure in this emerging field of science in very friendly and supportive environment.
The school is designed for providing hands-on practical training, so the number of participants is limited to 20. In order to select candidates, we request applicants to state briefly their scientific fields of interest, why they would like to attend the school and previous experience with computer simulations. ​

Fees : £250 This fee will cover full accommodation (28th, 29th, 30th June), scool dinner (30th June) ​ and teaching materials

Maximum available spaces: 20.

We are already oversubscribed. Additional registrations until the deadline will be put into a waiting list and consider on the basis of academic priority or any cancellation. Thank you for your understanding.

Registration via​ the link below is ​closed on 31st May 


All succesful applicants will need to pay the registration fee before 24th June ​to accept their allocated places.  ​​


The tutorials of this school will be provided via ISIS data analysis portal IDAaaS.

 To access the service you will need to register for a STFC User Office account ( 

The information about how to access IDAaaS and relevant Help pages will be found at​

To install further software  you should have administrative privileges on your computer.

Travel information:​

Venue: The Cosener's House, 15 - 16 Abbey Close, Abingdon, Oxfordshire, OX14 3JD

Nearest Rail Station: Didcot Parkway

More travel information will be found here


​We look forward to seeing you there!​

22EC2868 MDANSE.jpg


Sanghamitra Mukhopadhyay (ISIS), Miguel Gonzalez (ILL)

Emmanuel Farhi (SOLEIL), Peter Willendrup (ESS/DTU)

Thomas Holm Rod (ESS)

​We greatfully acknowledge sponsorships from: 

​​UKRI_STFC_ISIS_NEUTRON_MUON_SOURCE_RGB.pngILL-logo.pngESS-logo.png UKNSG_Logo_with_text.png​     IOP-logo.png

Contact: Mukhopadhyay, Sanghamitra (STFC,RAL,ISIS)