CHEM-E4115 - Computational Chemistry I D, Lecture, 26.2.2024-3.5.2024

The assignment and files here are only for those students who are doing the course fully on molecular modelling (no DFT part of the course). There folder contains an instruction document and two sets of input files and example commands, see instruction document for details. The assignment is new for 2023, i.e. notify Maria Sammalkorpi of any mismatches.

Please note that this is an extended 2.5 cr assignment which means that getting this done will require quite a bit sitting in front of computer. Each of the production runs takes 2-8h using Mylly2 cluster computer with 12 cores. Plan ahead your schedule as the simulations need to be completed before you can do analysis. The assignment targets also learning research planning and project planning, i.e. take into account the time taken for setting up simulations, running them, analysis, and reporting.