BSD Portsscience/packmol 21.0.1 DragonFly
Creates Initial Configurations for Molecular Dynamics Simulations
- System
- DragonFly
- Repository
- DPorts
- Maintainer
- [email protected] (as in FreeBSD)
- License
- MIT
- Categories
- science
- Package size
- 104.5 KiB, 286.6 KiB installed
Description
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.
In the other systems
| System | Port | Version |
|---|---|---|
| DragonFly | science/packmol | 21.0.1 |
| FreeBSD | science/packmol | 21.2.3 |
| NetBSD | wip/packmol | v20.15.3 |
| HardenedBSD | science/packmol | 21.2.3 |
| GhostBSD | science/packmol | 21.2.3 |
Install
Binary package:
pkg install packmolFrom DPorts:
cd /usr/dports/science/packmol && make install cleanDependencies
Run dependencies 1
No port depends on this one.