BSD Ports

science/gromacs 2026.3 FreeBSD

Compute molecular dynamics

System
FreeBSD
Repository
FreeBSD ports
Maintainer
[email protected]
Last update
Commit
97065ffb28
License
LGPL21
Categories
science
Package size
5604.8 KiB, 23517.5 KiB installed

Description

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

In the other systems

SystemPortVersion
FreeBSDscience/gromacs2026.3
NetBSDbiology/gromacs4.5.5nb26

Install

Binary package:

pkg install gromacs

From the ports tree:

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

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

RUN_DEPENDS=	gromacs>0:science/gromacs
LIB_DEPENDS=	libgmxapi.so:science/gromacs

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:latest2026.32026.3-2025.0_1-
FreeBSD:14:quarterly2026.32026.3n/a2025.0_1-
FreeBSD:15:latest2026.32026.3n/a2025.0_1-
FreeBSD:15:quarterly2026.32026.3n/an/an/a
FreeBSD:16:latest2026.32026.3n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

As this port's Makefile names them.

Build 1

Library 3

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

Build dependencies 37
Run dependencies 21
Required by 1

Configuration

Options name: science_gromacs

OptionDefaultDescription
ATLASoffUse ATLAS for BLAS and LAPACK
FLOAToffUse single instead of double precision
HWLOConBuild with HWLOC2, portable hardware locality package
LEGACYonInstall legacy API
MPICHoffParallel processing support via MPICH
NOMPoffNo multiprocessing support
OPENCL_ICDoffOpenCL via Installable Client Driver
OPENCL_NONEonNo OpenCL
OPENCL_SYCLoffOpenCL via the OpenSYCL implementation of SYCL
OPENMPIoffParallel processing support via Open MPI
SIMDoffUse CPU-specific optimizations
THREAD_MPIonBuild a thread-MPI-based multithreaded version of GROMACS
USES
cmake compiler:c++17-lang pathfix perl5 pkgconfig python:build shebangfix
Service scripts
none

Files

Manual pages 102
  • gmx(1)
  • gmx-anaeig(1)
  • gmx-analyze(1)
  • gmx-angle(1)
  • gmx-awh(1)
  • gmx-bar(1)
  • gmx-bundle(1)
  • gmx-check(1)
  • gmx-chi(1)
  • gmx-cluster(1)
  • gmx-clustsize(1)
  • gmx-confrms(1)
  • gmx-convert-tpr(1)
  • gmx-convert-trj(1)
  • gmx-covar(1)
  • gmx-current(1)
  • gmx-density(1)
  • gmx-densmap(1)
  • gmx-densorder(1)
  • gmx-dielectric(1)
  • gmx-dipoles(1)
  • gmx-disre(1)
  • gmx-distance(1)
  • gmx-dos(1)
  • gmx-dssp(1)
  • gmx-dump(1)
  • gmx-dyecoupl(1)
  • gmx-editconf(1)
  • gmx-eneconv(1)
  • gmx-enemat(1)
  • gmx-energy(1)
  • gmx-extract-cluster(1)
  • gmx-filter(1)
  • gmx-freevolume(1)
  • gmx-gangle(1)
  • gmx-genconf(1)
  • gmx-genion(1)
  • gmx-genrestr(1)
  • gmx-grompp(1)
  • gmx-gyrate(1)
  • gmx-gyrate-legacy(1)
  • gmx-h2order(1)
  • gmx-hbond(1)
  • gmx-hbond-legacy(1)
  • gmx-helix(1)
  • gmx-helixorient(1)
  • gmx-help(1)
  • gmx-hydorder(1)
  • gmx-insert-molecules(1)
  • gmx-lie(1)
  • gmx-make_edi(1)
  • gmx-make_ndx(1)
  • gmx-mdmat(1)
  • gmx-mdrun(1)
  • gmx-mindist(1)
  • gmx-mk_angndx(1)
  • gmx-msd(1)
  • gmx-nmeig(1)
  • gmx-nmens(1)
  • gmx-nmr(1)
  • gmx-nmtraj(1)
  • gmx-nonbonded-benchmark(1)
  • gmx-order(1)
  • gmx-pairdist(1)
  • gmx-pdb2gmx(1)
  • gmx-pme_error(1)
  • gmx-polystat(1)
  • gmx-potential(1)
  • gmx-principal(1)
  • gmx-rama(1)
  • gmx-rdf(1)
  • gmx-report-methods(1)
  • gmx-rms(1)
  • gmx-rmsdist(1)
  • gmx-rmsf(1)
  • gmx-rotacf(1)
  • gmx-rotmat(1)
  • gmx-saltbr(1)
  • gmx-sans-legacy(1)
  • gmx-sasa(1)
  • gmx-saxs-legacy(1)
  • gmx-scattering(1)
  • gmx-select(1)
  • gmx-sham(1)
  • gmx-sigeps(1)
  • gmx-solvate(1)
  • gmx-sorient(1)
  • gmx-spatial(1)
  • gmx-spol(1)
  • gmx-tcaf(1)
  • gmx-traj(1)
  • gmx-trajectory(1)
  • gmx-trjcat(1)
  • gmx-trjconv(1)
  • gmx-trjorder(1)
  • gmx-tune_pme(1)
  • gmx-vanhove(1)
  • gmx-velacc(1)
  • gmx-wham(1)
  • gmx-wheel(1)
  • gmx-x2top(1)
  • gmx-xpm2ps(1)
pkg-plist 750
  • bin/GMXRC
  • bin/GMXRC.bash
  • bin/GMXRC.csh
  • bin/GMXRC.zsh
  • bin/demux.pl
  • bin/gmx-completion-gmx.bash
  • bin/gmx-completion.bash
  • bin/gmx
  • bin/xplor2gmx.pl
  • include/gmxapi/compat/mdparams.h
  • include/gmxapi/compat/tpr.h
  • include/gmxapi/context.h
  • include/gmxapi/exceptions.h
  • include/gmxapi/gmxapi.h
  • include/gmxapi/gmxapicompat.h
  • include/gmxapi/gromacsfwd.h
  • include/gmxapi/md.h
  • include/gmxapi/md/mdmodule.h
  • include/gmxapi/md/mdsignals.h
  • include/gmxapi/mpi/gmxapi_mpi.h
  • include/gmxapi/mpi/resourceassignment.h
  • include/gmxapi/session.h
  • include/gmxapi/session/resources.h
  • include/gmxapi/status.h
  • include/gmxapi/system.h
  • include/gmxapi/version.h
  • include/gromacs/analysisdata/abstractdata.h
  • include/gromacs/analysisdata/analysisdata.h
  • include/gromacs/analysisdata/arraydata.h
  • include/gromacs/analysisdata/dataframe.h
  • include/gromacs/analysisdata/datamodule.h
  • include/gromacs/analysisdata/modules/average.h
  • include/gromacs/analysisdata/modules/displacement.h
  • include/gromacs/analysisdata/modules/histogram.h
  • include/gromacs/analysisdata/modules/lifetime.h
  • include/gromacs/analysisdata/modules/plot.h
  • include/gromacs/external/boost/stl_interfaces/fwd.hpp
  • include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp
  • include/gromacs/fileio/confio.h
  • include/gromacs/fileio/filetypes.h
  • include/gromacs/fileio/oenv.h
  • include/gromacs/fileio/pdbio.h
  • include/gromacs/fileio/tpxio.h
  • include/gromacs/fileio/trxio.h
  • include/gromacs/libgromacs_export.h
  • include/gromacs/math/do_fit.h
  • include/gromacs/math/functions.h
  • include/gromacs/math/units.h
  • include/gromacs/math/utilities.h
  • include/gromacs/mdrun/simulationinputhandle.h
  • include/gromacs/mdtypes/inputrec.h
  • include/gromacs/mdtypes/md_enums.h
  • include/gromacs/options/abstractoption.h
  • include/gromacs/options/basicoptions.h
  • include/gromacs/options/filenameoption.h
  • include/gromacs/options/filenameoptionmanager.h
  • include/gromacs/options/ioptionsbehavior.h
  • include/gromacs/options/ioptionscontainer.h
  • include/gromacs/options/ioptionscontainerwithsections.h
  • include/gromacs/options/ivaluestore.h
  • include/gromacs/options/optionfiletype.h
  • include/gromacs/options/optionflags.h
  • include/gromacs/options/options.h
  • include/gromacs/options/timeunitmanager.h
  • include/gromacs/pbcutil/pbc.h
  • include/gromacs/restraint/restraintpotential.h
  • include/gromacs/selection/indexutil.h
  • include/gromacs/selection/nbsearch.h
  • include/gromacs/selection/position.h
  • include/gromacs/selection/selection.h
  • include/gromacs/selection/selectioncollection.h
  • include/gromacs/selection/selectionenums.h
  • include/gromacs/selection/selectionoption.h
  • include/gromacs/selection/selectionoptionbehavior.h
  • include/gromacs/selection/selectionoptionmanager.h
  • include/gromacs/topology/atomprop.h
  • include/gromacs/topology/atoms.h
  • include/gromacs/topology/block.h
  • include/gromacs/topology/forcefieldparameters.h
  • include/gromacs/topology/idef.h
  • include/gromacs/topology/ifunc.h
  • include/gromacs/topology/index.h
  • include/gromacs/topology/symtab.h
  • include/gromacs/topology/topology.h
  • include/gromacs/topology/topology_enums.h
  • include/gromacs/trajectory/trajectoryframe.h
  • include/gromacs/trajectoryanalysis/analysismodule.h
  • include/gromacs/trajectoryanalysis/analysissettings.h
  • include/gromacs/trajectoryanalysis/cmdlinerunner.h
  • include/gromacs/trajectoryanalysis/topologyinformation.h
  • include/gromacs/utility/arrayref.h
  • include/gromacs/utility/basedefinitions.h
  • include/gromacs/utility/baseversion.h
  • include/gromacs/utility/classhelpers.h
  • include/gromacs/utility/current_function.h
  • include/gromacs/utility/enumerationhelpers.h
  • include/gromacs/utility/exceptions.h
  • include/gromacs/utility/fileptr.h
  • include/gromacs/utility/flags.h
  • include/gromacs/utility/futil.h

The first 100 are listed.

distinfo 1
FileSizeSHA256
gromacs-2026.3.tar.gz4.5914529e+071094b7bbc6a3960223827114626657110b40096cdf9598a727935fc84ebf8aa0
Master sites 1
  • https://ftp.gromacs.org/pub/gromacs/

Commit history 1

DateCommitCreditsLog message
97065ffb28 Yuri Victorovich science/gromacs: update 2026.2 → 2026.3