CCES Unicamp

Packmol: A package to build 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


It is free software, and available at:

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, such as lamellar, spherical or tubular lipid layers.

The user must provide only the coordinates of one molecule of each type, the number of molecules of each type and the spatial constraints that each type of molecule must satisfy.

The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats.

Related posts

Compiling and Optimizing OpenMP 4.X Programs to OpenCL and SPIR


TopoLink: A package to evaluate structural models using chemical crosslinking distance constraints.

Leandro Martinez

Solid–Vapor Reaction Growth of Transition-Metal Dichalcogenide Monolayers