# Tutorials

The quickest way to get started with FEASST is to find a tutorial that is closest to what you would like to accomplish. After verifying that you can reproduce the expected result, use the Text Interface documentation to better understand and modify the classes and arguments. In most tutorials, a Python script is used to generate a text file based on input arguments to a formatted string. The generated text file will be easier to understand than the Python script, and the text files can be run directly as /path/to/feasst/build/bin/fst < input.txt. Include the text file when you Contact us with issues.

The following tutorials are also located in the code repository with the same path as the html (e.g., in /path/to/feasst/plugin/[name]/tutorial/).

Basic tutorials:

Build and test models:

- Lennard Jones potential test
- Reference configuration of SPC/E water in non-cuboid domain
- Average energy of a bulk SPC/E fluid in the canonical ensemble
- Lennard Jones Alpha potential test
- User defined tabular potentials
- Example TwoBodyAlpha potential: Feynman-Hibbs
- Make your own custom two body model
- Make your own custom analysis
- Make your own custom Action

Flat-histogram simulations:

- Ideal gas equation of state using grand canonical ensemble transition-matrix Monte Carlo
- Grand canonical ensemble transition-matrix Monte Carlo
- Analysis of a one-phase (supercritical) simulation
- Analysis of a two-phase (phase separated) simulation
- Grand Canonical Flat Histogram Simulation of Lennard-Jones
- Grand Canonical Flat Histogram Simulation of SPC/E
- Grand Canonical Flat Histogram Simulation of RPM
- Grand Canonical Flat Histogram Simulation of Hard Spheres.
- Grand Canonical Flat Histogram Simulation of Patchy Trimers
- Grand Canonical Flat Histogram Simulation of Kern-Frenkel Patches
- Grand Canonical Flat Histogram Simulation at low temperature
- Grand Canonical Flat Histogram Simulation of EMP2 CO2
- Grand Canonical Flat Histogram Simulation of TraPPE alkanes
- Efficiency of 1 or 2 bin Grand Canonical Flat Histogram Simulations

Others:

- Slab, cylindrical, spherical and mixed confinement
- Grand Canonical Flat Histogram Simulation of Lennard-Jones in a simple WCA porous network
- Grand Canonical Flat Histogram Simulation of TraPPE CO2 in ZIF8
- Simulation of a single freely-jointed chain
- Simulation of a single chain
- Simulation of a single 20-bead linear chain
- Scattering calculations for hard sphere coarse-grained mAb models
- Temperature extrapolation of the radius of gyration
- Testing angles and branches
- Monte Carlo with rigid cluster moves
- Compare scattering calculations for hard spheres
- Post process scattering calculations from file.
- Beta expanded ensemble
- Expanded Ensemble Grand Canonical Flat Histogram Simulation of RPM
- Second virial coefficient calculation of a Trimer using Mayer-Sampling
- Second virial coefficient calculation of TraPPE ethane using Mayer-Sampling
- Second virial coefficient calculation of a Kern-Frenkel patch using Mayer-Sampling
- Virial coefficients of all-atom mAb domains.
- Virial coefficients of 7-bead coarse-grained mAb model.
- Virial coefficients of spherocylinders.
- Virial coefficients of solids of revolusion.
- Virial coefficients of atomistic proteins in implicit solvent
- Canonical ensemble Lennard-Jones with Prefetching
- Test of an anisotropic, textured square well potential.
- CG simulation of a protein using anisotropic precomputed potentials
- Compare standard vs FFTW scattering calculations for hard spheres
- Semi-Grand Canonical Flat Histogram Simulation of a binary LJ mixture
- Semi-Grand Canonical Flat Histogram Simulation of CO2 and N2
- Compare XYZ (ascii) with netCDF

## Text file interface

The above tutorials feature the Text Interface of FEASST, which is the recommended interface for most users. The Text Interface comprises the names of many classes and their constructor arguments. Thus, most users will want to search the Text Interface documentation for these classes.

## Python and C++ interface

FEASST may also be called directly in Python and C++ as a library. The ../py/README and C++ Interface are not recommended for most users, and maybe change with minor version.