Past Events

CANCELLED: QM/MM modelling with ChemShell, April 2020
From Wednesday 01 April 2020
To Thursday 02 April 2020


If you think you have registered for this event but have not received an email regarding the cancellation, please contact us at the email address below.

CCPBioSim and CCP5 are holding a training workshop on combined quantum mechanical/molecular mechanical (QM/MM) modelling in Manchester following the 4th Manchester Multiscale Conference.

In the first session we will discuss the principles of QM/MM modelling and introduce the ChemShell software package. ChemShell is a scriptable computational chemistry environment which provides a flexible way to link QM and MM codes together to perform QM/MM calculations. There will then be an opportunity to learn the basics of ChemShell in the first practical. In the second session we will describe in more depth how QM/MM biomolecular and materials calculations are set up and performed using several case studies, followed by further hands-on tutorials.

The workshop is aimed at chemists with some experience of computational chemistry modelling at either the ab initio or atomistic level. No knowledge of QM/MM calculations is assumed.

The workshop will introduce the new Python-based version of ChemShell, so may also be of interest to users who are familiar with the original Tcl-based package.


Manchester Institute of Biotechnology
The University of Manchester
131 Princess Street
M1 7DN


This event is now sold out and registration is closed.

Registration is free of charge and will include light refreshments during the event, but trainees should make their own arrangements for accommodation and meals.


Wednesday 1 April 2020, 14:15 - 17:30

Thursday 2 April 2020, 9:30 - 13:00

A full schedule will be published on this page before the event.

Trainees should bring a laptop capable of logging in to an external cluster via a secure shell (e.g. ssh on Linux or PuTTY on Windows).


No accommodation is provided for participants, but there are many hotel options in central Manchester.


Tom Keal (STFC Daresbury Laboratory)

You Lu (STFC Daresbury Laboratory)

Kakali Sen (STFC Daresbury Laboratory)


For further information or queries, contact: Tom Keal, This email address is being protected from spambots. You need JavaScript enabled to view it.