QM/MM modelling with ChemShell, April 2020

Event Date/s: From Wednesday 01 April 2020 -  14:15
To Thursday 02 April 2020 - 13:00

 

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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.

Venue

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

 

Registration

Please register for this workshop on the event booking page. NOTE: This is separate to the registration for the Manchester Multiscale Conference.

 

Registration Deadline: 24 March 2020.

 

Registration is limited to 25 attendees so please book early to secure a place.

 

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

 

Programme

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).

 

Accommodation

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

 

Instructors

Tom Keal (STFC Daresbury Laboratory)

You Lu (STFC Daresbury Laboratory)

Kakali Sen (STFC Daresbury Laboratory)

 

Contact

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