m3g/packmol

This is stars and forks stats for /m3g/packmol repository. As of 29 Apr, 2024 this repository has 168 stars and 47 forks.

Packmol Packmol - Creates Initial Configurations for Molecular Dynamics Simulations https://m3g.github.io/packmol What is Packmol 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 great variety of types of spatial constraints that can be attributed to the molecules, or atoms within the molecules, makes it easy to create ordered systems,...