FreeBSD Ports

science/packmol 21.2.3

Creates Initial Configurations for Molecular Dynamics Simulations

Repository
FreeBSD ports
Maintainer
[email protected]
License
MIT
Categories
science
Package size
115.5 KiB, 246.5 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.

Install

As a binary package — by origin, or by package name:

pkg install science/packmol
pkg install packmol

From the ports tree:

cd /usr/ports/science/packmol/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	packmol>0:science/packmol

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest21.2.321.2.3-21.1.021.2.3
FreeBSD:14:quarterly21.2.321.2.3n/a21.0.221.2.3
FreeBSD:15:latest21.2.321.2.3n/a21.0.421.1.0
FreeBSD:15:quarterly21.2.321.2.3n/an/an/a
FreeBSD:16:latest21.2.321.2.3n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

The Makefile names none itself; they come from USES and USE_*.

The full lists below include those, and their dependencies in turn.

All build dependencies 17
All run dependencies 8

No port depends on this one.

Configuration

No options to configure.

USES
cmake:noninja fortran
Service scripts
none

Files

distinfo 1
FileSizeSHA256
m3g-packmol-v21.2.3_GH0.tar.gz700754b26af58d407b1c8d786aa6c2bb6bfa40d741aaa0424db51300fdd6fd66dd4813

Commit history 0

No commits in the history this site was built from.