Graduate students in Physics or Chemistry typically have a solid background in Statistica Mechanics and Condense Matter Physics but little knowledge of the numerical algorithms and concepts that are the bedrock for any theoretical work in such areas. The proposed activity aims at filling this cultural gap by providing an introduction to Molecular Dynamics computer simulations techniques without previous programming experience. This makes the activity quite unique: most available schools on scientific programming are targeted to students/young researchers with a working knowledge of specific methods, while the proposed school is explicitly dedicated to beginners.

The purposes of this School is three-fold:
(i) providing undergraduate students with a basic but detailed overview of the theoretical foundations of classical molecular dynamics methods;
(ii) giving an overview of the domains of interesting applications;
(iii) providing the basics for writing and running in practice simple molecular simulations.

At the end of the school the students will have acquired a first-hand experience with numerical simulations for a broad range of common scientific contexts, will be aware of the challenges and open problems in computational physics, and will be able to write their own codes for simulating systems of their interest and carry out the pertinent data analysis.

*** 10 working days in total ***

Days 1-3 (10-12 June): Introduction to numerical methods
Introduction to shell scripting
Introduction to C/C++
Numerical differentiation and integration

Days 4-5 (13-14 June): Introduction to Molecular Dynamics
Integrating equations of motion
Thermostats and barostats
Long-range forces
Estimating errors

Days 6-10 (17-21 June): Introduction to enhanced sampling methods
Rare events
Biased sampling: umbrella sampling and metadynamics
Transition path sampling

LOCATION OF THE SCHOOL

The School will be held at SISSA (www.sissa.it), in Trieste (Italy). More details concerning the logistics (rooms, equipment, etc.) will be sent to successful applicants before the start of the School.

DEADLINE for APPLICATION

The closing date for applications is 5 April 2019.

IMPORTANT: Applications must be accompanied by the CV of the applicant.

• A registration fee (200 Euro) will be requested to the accepted candidates and reimbursed to students who will have fully attended the school.
• The organizers will cover accommodation (14 nights), lunches and dinners at SISSA (Monday to Friday) and public transportation.