For Beginners of Computational Chemistry

1. Learn the basics of Linux/Unix. This webpage may be helpful: https://ldsoar1990.wixsite.com/website/post/linux-basics.

2. Learn the basics of quantum chemistry, force field, and molecular dynamics through courses, books, online resources (such as videos, slides, notes online). The following links may be helpful: https://ldsoar1990.wixsite.com/website/post/books-for-computational-chemistry, https://ldsoar1990.wixsite.com/website/post/computational-chemistry-resources.

3. Learn a quantum chemistry program. Gaussian is recommended. If one does not have access to Gaussian, ORCA/GAMESS-US which is free of charge and can be used. This webpage may be helpful: https://ldsoar1990.wixsite.com/website/post/computational-chemistry-programs.

4. Learn a molecular dynamics program. AMBER is recommended as it is a united suite of programs which has various functions to do molecular modeling. CHARMM/GROMACS can also be used. Here is a webpage can be helpful: https://ldsoar1990.wixsite.com/website/post/molecular-dynamics-simulation-engines.

5. Learn a programming language. Python is recommended as it is widely used, user-friendly, and has a lot of powerful libraries. If one cares more about the computational speed, FORTRAN or C++ can be learned. FORTRAN is easy to learn and good at scientific computing. C++ is harder to learn but is more versatile than FORTRAN. Her is a webpage could be helpful: https://ldsoar1990.wixsite.com/website/post/learning-programming.

6. Along with doing tutorials. It would be better if one has a project to work on as one learns best by doing. To solve a real problem will help one to activate the knowledge s/he got, and to recombine the skills s/he learned,