Page 1: Workshop Information

University of Bath, Chancellor’s Building
Rooms CB5.12 & CB5.13
19th-21st April 2017

Contacts: John Purton and James Grant

Note: This workshop is limited to 25 attendees.

Monte Carlo is a powerful simulation technique for calculating material properties that is complementary to molecular dynamics.  The purpose of this workshop is to promote Monte Carlo methods and in particular the DL_MONTE package.  The code is currently undergoing significant development to improve its performance and introduce state-of-the-art functionality to a general purpose tool, freely available to the academic community.  The workshop will include instruction in the underlying statistical mechanics, the implementation within DL_MONTE and examples of typical applications.  This will give users practical knowledge to exploit the powerful functionality available in DL_MONTE.

In particular these include:

  • Methods to improve sampling and estimates of free energies
  • Lattice switch for application to solid-solid phase transitions (polymorphism)
  • Bespoke toolkit to facilitate accurate computational analysis

There will also be opportunities to discuss case studies with developers and identify a wish list for future developments. Attendees should be familiar with the linux environment.

Cost: The course is free to UK and EU academics. Lunch and refreshments will be provided as well as a workshop dinner on 20th April.  However, delegates are responsible for organizing their own travel and accommodation.

Provisional programme:

Day 1

 

10:00-11:00

Refreshments & Registration

11:00-11:30

Overview of CCP5 Aims and Codes

11:30-12:15

Introduction to Monte Carlo

 

Lunch

1:00-1:30

Introduction to DL_MONTE

1:30-3:00

Hands-on session 1: Getting started with DL_MONTE simulations.  Simple cases.  Replica exchange.

3:00-3:30

Refreshments

3:30-4:15

Introduction to Grand Canonical Monte Carlo (GCMC)

4:15-5:00

Hands-on session 2: GCMC simulation of adsorption

5:00-6:00

Lightning Presentations

 

Day 2

 

9:00-9:30

Toolkit: analysis & reweighting

9:30-10:30

Hands-on session 3: Analysis, reweighting GCMC data and comparison with simulation.

10:30-11:00

Refreshments

11:00-11:45

Free Energy Methods

11:45-12:30

Hands on session 4: Free Energy Methods.

12:30-1:30

Lunch

1:30-2:00

Toolkit: pre-weighting

2:00-3:00

Hands-on session 5: Weighting analysis

3:00-3:30

Refreshments

3:30-4:00

Lattice switch Monte Carlo for solid-solid phase transitions

4:00-5:00

Hands-on session 6: Lattice switch MC I

5:00-6:00

Plenary talk

6:30+

Workshop dinner

 

Day 3

 

9:00-9:30

Lattice switch analysis

9:30-10:30

Hands-on session 7: Lattice switch MC II

11:00-11:30

Future developments: Coarse-graining in DL_MONTE

11:30-12:30

Hands-on session 8: Continue with exercises/develop inputs for bespoke problems with developers.

12:30

Concluding remarks/questions

12:30+

Lunch, Depart, or remain for:

Monte Carlo surgery: discussions with developers, continue with exercises, advice/assistance with your applications etc.

 

The development of the DL_MONTE-2 package and this workshop is funded through an EPSRC Software for the Future grant.