Required sofware
Important: The software provided within the course activities can be used only for your personal education within the scope of the course. Copying any part of licensed software from the provided computing resources is strictly forbidden.
Contact person:
Victor Vysotskii,
Andriy Zhugayevych,
Dmitry Aksenov
- Any computing cluster account:
- Skoltech students should use Pardus cluster (firstname.lastname@pardus.skoltech.ru, use helpdesk to open account)
- for education (only) one can use Skoltech Virtual Machine (firstletteroffirstname.lastname@10.30.16.165, unzip setupVM to your $HOME folder)
- ask your advisor for additional computing facilities
- as last resort use CMS Lab mini-server
- Any program for
- visualizing isosurfaces in molecules and crystals:
Jmol,
Vesta
- classical molecular mechanics:
LAMMPS (available on cluster, install also on your computer)
- quantum chemistry of molecules:
MOPAC (academic),
Gaussian (commercial, available on cluster)
- quantum chemistry of crystals:
VASP (commercial, available on cluster)
- Optionally but highly recommended:
- any molecular builders and graphical interface to solvers:
Avogadro,
Ascalaph,
BALLview,
Spartan (Skoltech has educational license),
- OR any fast-programming language for pre- and post-processing:
IPython (see packages and notebooks here),
Maple with MolMod package (Skoltech has educational license)
See also other software and CEST CREI computational facilities including CMS Lab
Notes on using the above software