molsolvent

Tools to calculate different properties of a molecule in a solvent.

Supported formats

1. Lammps Trajectory (.lammpstrj)

Usage

1. Install Go 1.14^.

2. Go to the cmd directory.

3. Execute go build or go install.

Additional information

1. The executable takes only one argument: the path of the configuration file. It must be a TOML file. An example can be found in the root directory: cfg.toml.