Disclaimer: any estimation given below is my personal opinion made for specific version of the program (see time stamps in parentheses)

Guidelines on installation and use of scientific software

• Mathematics and programming (see extended list of programs):
  • Maple
  • Python
• Molecular modeling solvers (see comments and extended list of programs):
  • Abinit
  • Firefly
  • Gaussian
  • LAMMPS
  • MOPAC
  • TINKER
  • VASP
• Molecular modeling visualizers and converters:
  • Jmol
  • Mercury and enCIFerver:4.3
  • Vestaver:3
  • Open Babel (converts chemical file formats)ver:3.1.1Notes:set system-wide decimal symbol to "."
• Publishing:
  • MiKTeX (see also TeX)
• Selected nonscientific software

File formats

• XYZ file format
• CIF file templates: general, used in computational database
• PDB file template
• Force field file format
• Tight-binding Hamiltonian file format
• Binary file format

See also

• My collection of Windows icons for the above programs
• Basic use of SSH connection: from Windows, from Linux
• Job schedulers: PBS (TORQUE, MOAB), SLURM
• Compilers