packmol

Creates Initial Configurations for Molecular Dynamics Simulations

PACKMOL creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. The packing guarantees that short range repulsive interactions do not disrupt the simulations. The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats. See also: ComplexMixtures.jl: A powerful package to understand solvation structures in complex solutions. CellListMap.jl: Efficient and customizable cell list data structure for molecular simulations and customizable simulation analysis.