Past Events

This one-day training workshop will cover the introduction and usage of the AMOEBA polarisable force field for molecular dynamics simulations. It is aimed at postgraduate students and early career researchers interested in the parameterisation and application of polarisable potentials to biomolecular systems. Topics covered will include an introduction to the AMOEBA potential and its usage in the TINKER software package, how to parameterise new small molecules consistently with the rest of the force field, and how to set up, perform, and analyse simulations for purposes such as free energy calculations or electric field measurements.

No prior knowledge of TINKER or AMOEBA is required, however a familiarity with the basic concepts of molecular mechanical force fields and alchemical free energy calculations would help your understanding on the day. A workstation for the day will be provided - it's not necessary to bring a laptop.

Link to workshop material - https://github.com/rtb1c13/amoebaworkshop

Venue - Building 65, Room 2143, Avenue Campus, University of Southampton

Registration fees - Free!

Max attendance - 20 people