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
| System | Port | Version |
|---|---|---|
| FreeBSD | science/gromacs | 2026.3 |
| NetBSD | biology/gromacs | 4.5.5nb26 |
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.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 2026.3 | 2026.3 | - | 2025.0_1 | - |
| FreeBSD:14:quarterly | 2026.3 | 2026.3 | n/a | 2025.0_1 | - |
| FreeBSD:15:latest | 2026.3 | 2026.3 | n/a | 2025.0_1 | - |
| FreeBSD:15:quarterly | 2026.3 | 2026.3 | n/a | n/a | n/a |
| FreeBSD:16:latest | 2026.3 | 2026.3 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Build 1
boost-libs>=1.44: devel/boost-libs
Library 3
liblmfit.so: math/lmfitlibmuparser.so: math/muparserlibtinyxml2.so: textproc/tinyxml2
The full lists below include those, and their dependencies in turn.
Build dependencies 37
- archivers/liblz4
- archivers/zstd
- devel/binutils
- devel/boost-libs
- devel/cmake-core
- devel/gettext-runtime
- devel/hwloc2
- devel/icu
- devel/jsoncpp
- devel/level-zero
- devel/libffi
- devel/libpciaccess
- devel/libunistring
- devel/libuv
- devel/ninja
- devel/pkgconf
- devel/readline
- dns/libidn2
- lang/gcc14
- lang/perl5.42
- lang/python312
- math/blas
- math/fftw3
- math/gmp
- math/lapack
- math/lmfit
- math/mpc
- math/mpdecimal
- math/mpfr
- math/muparser
- misc/hwdata
- ports-mgmt/pkg
- print/indexinfo
- security/rhash
- textproc/expat2
- textproc/libxml2
- textproc/tinyxml2
Run dependencies 21
Required by 1
Configuration
Options name: science_gromacs
| Option | Default | Description |
|---|---|---|
| ATLAS | off | Use ATLAS for BLAS and LAPACK |
| FLOAT | off | Use single instead of double precision |
| HWLOC | on | Build with HWLOC2, portable hardware locality package |
| LEGACY | on | Install legacy API |
| MPICH | off | Parallel processing support via MPICH |
| NOMP | off | No multiprocessing support |
| OPENCL_ICD | off | OpenCL via Installable Client Driver |
| OPENCL_NONE | on | No OpenCL |
| OPENCL_SYCL | off | OpenCL via the OpenSYCL implementation of SYCL |
| OPENMPI | off | Parallel processing support via Open MPI |
| SIMD | off | Use CPU-specific optimizations |
| THREAD_MPI | on | Build 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
| File | Size | SHA256 |
|---|---|---|
| gromacs-2026.3.tar.gz | 4.5914529e+07 | 1094b7bbc6a3960223827114626657110b40096cdf9598a727935fc84ebf8aa0 |
Master sites 1
- https://ftp.gromacs.org/pub/gromacs/