How-to#

This page describes the structure of the gromacstutorials.github.io.

You can access all the input scripts and data files that are used in these tutorials from Github.

Level 0#

  1. Create conf.gro

    • file preparation

    • python scripting

  2. Write parameters

    • file preparation

Level 1#

  1. Bulk salt solution

    • for beginners

    • basics of Gromacs

    • bulk mixture

    • simple NVT/NPT simulation

Level 2#

  1. Polymer in water

    • for intermediate-level users

    • basics of Gromacs

    • applying force to a system

    • solvating a molecule

Level 3#

  1. Molecule solvation energy

    • for advanced Gromacs users

    • solvation energy measurement

  2. Free energy profile

    • for advanced Gromacs users

    • free energy profile calculation