33426 - COMPUTATIONAL CHEMISTRY PROGRAMMING PROJECT
Basic and General
GC02 - Students are able to solve problems and make decisions of any kind under the commitment to the defence and practice of equality policies.
CG04 - Students develop critical thinking and reasoning and know how to communicate them in an egalitarian and non-sexist way both orally and in writing, in their own language and in a foreign language.
CB7 - Students are able to apply their acquired knowledge and problem-solving skills in new or unfamiliar environments within broader (or multidisciplinary) contexts related to their field of study.
CB8 - Students are able to integrate knowledge and deal with the complexities of making judgements based on incomplete or limited information, including reflections on the social and ethical responsibilities associated with the application of their knowledge and judgements.
CB9 - Students are able to communicate their conclusions and the knowledge and rationale underpinning them to specialist and non-specialist audiences in a clear and unambiguous way.
CB10 - Students possess the learning skills that will enable them to continue studying in a largely self-directed or autonomous manner.
CT02 - The learner is organised in his/her work, demonstrating that he/she is able to manage time and resources.
CT04 - The student has the ability to generate new ideas from his/her own decisions.
CT05 - Capacity for reasoning and critical and self-critical reflection as a way to improve the learning process and the generation and development of ideas in a professional or research context.
CT11 - Identify and rigorously select the appropriate methodology to formulate hypotheses, define problems and design work strategies specific to research with an emphasis on ethical commitment.
CT13 - Ability to assume responsibility for one's own professional development, in accordance with the challenges and opportunities posed by society.
SC01 - Students demonstrate their knowledge and understanding of facts by applying concepts, principles and theories related to Theoretical Chemistry and Computational Modelling.
CE14 - The student is able to develop efficient programs in Fortran in order to use these tools in his/her daily work.
SC19 - The student is familiar with the computational techniques that, based on molecular mechanics and dynamics, are the basis for the design of molecules of interest in fields such as pharmacology, petrochemistry, etc.
SC22 - The student is familiar with advanced computational techniques such as: instruction channelling.
1.12.3. Course objectives
The aim of this course is to learn some basic programming and parallel programming techniques, which are relevant to many computational chemistry problems. During the class, the student will learn or reinforce their knowledge of a compiled programming language (typically Fortran or C++), and implement from scratch a basic (and perhaps more advanced) program for Lennard-Jones particle molecular dynamics simulations, as well as develop and test a parallel version of this code (using OpenMP or MPI).
1.13. Course contents
Each course will be tailored to offer a programming project with minimum requirements for the code to be programmed, for example that the code can run in parallel. To this end, notions of Monte Carlo, Molecular Dynamics, Fortran, C, C++, Python, as well as OpenMP and MPI will be given. The student will decide how to develop his code with the tools he has and from there he will have a follow-up by the course coordinator.