molsolvent

module

v1.0.4 Latest Latest Go to latest Published: Mar 27, 2020 License: MIT

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Valid go.mod file

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

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.

Path	Synopsis
cmd
pkg
cfg Package cfg dispatches several calculations.	Package cfg dispatches several calculations.
disttwoatoms Package disttwoatoms calculates the distance between two atoms over time.	Package disttwoatoms calculates the distance between two atoms over time.
gr Package gr calculates the radial distribution function and its integral.	Package gr calculates the radial distribution function and its integral.
nopbc Package nopbc converts a lammps trajectory file where the atoms follow the periodic boundary conditions into a file where the periodic boundary conditions no longer exists.	Package nopbc converts a lammps trajectory file where the atoms follow the periodic boundary conditions into a file where the periodic boundary conditions no longer exists.
radiusgyration Package radiusgyration calculates the radius of gyration of a molecule.	Package radiusgyration calculates the radius of gyration of a molecule.
util Package util contains some methods that can be used by every other package.	Package util contains some methods that can be used by every other package.
volume Package volume calculates the volume of a molecule in a solvent.	Package volume calculates the volume of a molecule in a solvent.