Free Energy Calculations
Prerequisites
WOLF Cluster
- We will use computers with the Linux operating system grouped in the WOLF cluster in your classes. The WOLF cluster is located in computer room 118 of the C04 Building at the Bohunice University Campus.
- Before the first class, you will request an account which is uniform for the entire cluster.
- It is an e-INFRA account, which is also employed for other resources in the e-INFRA consortium (CESNET, MetaCentrum, IT4I). Select your login name and password wisely. The login name cannot be changed later.
- TWO registration forms must be filled out: one for the NCBR@MUNI virtual organization and one for the "students" group.
- If you already have an e-INFRA account and have forgotten your password, you can reset it here:
MetaCentrum Supercomputer Center
- We will also use the MetaCentrum to store data and run some simulations. If you do not have an account, please request one before the start of class. Possible justification for the application: "I will use the MetaCentrum environment to solve assignments in the C8863 Free Energy Calculations course lectured by Petr Kulhánek at Masaryk University."
- The login name and password (e-INFRA) are the same for the WOLF cluster and MetaCentrum.