Wrappers

Wrappers for GROAMCS, Gaussian, and Packmol to simplify the usage of these packages.

Note

This module does not provide a comprehensive API for these packages.

GMX(gmx_bin[, gmx_mdrun, version])	Wrapper for GROAMCS for pre-processing, running and post-processing MD simulations.
Gauss(gauss_bin[, scrdir])	Wrapper for Gaussian for quantum calculations
Packmol(packmol_bin)	Wrapper for Packmol for building initial coordinates for simulation