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| |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/luscus/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/luscus/]] | | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/luscus/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/luscus/]] |
| |- | | |- |
− | |madness | + | | |
− | |Multiresolution adaptive numeric environment for scientific simulation
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/madness/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/m-a-d-n-e-s-s/madness]] | + | |
| |- | | |- |
− | |massxpert | + | | |
− | |massXpert software for (bio)chemists
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/massxpert/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://salsa.debian.org/debichem-team/massxpert]] | + | |
| |- | | |- |
− | |mdynamix | + | | |
− | |General purpose molecular dynamics code
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mdynamix/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.fos.su.se/~sasha/mdynamix/]] | + | |
| |- | | |- |
− | |mmdb2 | + | | |
− | |C++ toolkit for working with macromolecular coordinate files
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmdb2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/mmdb]] | + | |
| |- | | |- |
− | |mmtf-cpp | + | | |
− | |C++ MMTF format API, decoder and encoder, for molecular structures
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmtf-cpp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://mmtf.rcsb.org/]] | + | |
| |- | | |- |
− | |mol2ps | + | | |
− | |Read molecular structure files and generate Postscript output
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mol2ps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://merian.pch.univie.ac.at/~nhaider/cheminf/mol2ps.html]] | + | |
| |- | | |- |
− | |molgif | + | | |
− | |Tool to create GIF animations of molecules
| + | |[[]] [[]] |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molgif/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/ilyak/molgif]] | + | |
− | |-
| + | |
− | |molsketch
| + | |
− | |2D molecule editor
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molsketch/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://molsketch.sourceforge.net/]]
| + | |
− | |-
| + | |
− | |mpqc
| + | |
− | |Massively Parallel Quantum Chemistry Program
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mpqc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttps://mpqc.org/]]
| + | |
− | |-
| + | |
− | |msms
| + | |
− | |Program to efficiently compute molecular surfaces
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/msms/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://mgltools.scripps.edu/downloads#msms]]
| + | |
− | |-
| + | |
− | |multiwfn
| + | |
− | |Multifunctional wavefunction analysis for quantum chemistry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/multiwfn/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://sobereva.com/multiwfn/index.html]]
| + | |
− | |-
| + | |
− | |namd
| + | |
− | |Computer software for molecular dynamics simulation
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/namd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ks.uiuc.edu/Research/namd/]]
| + | |
− | |-
| + | |
− | |nwchem
| + | |
− | |High-performance computational chemistry software
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]]
| + | |
− | |-
| + | |
− | |nwchem-data
| + | |
− | |Data for NWChem, the computational chemistry software
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem-data/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]]
| + | |
− | |-
| + | |
− | |openbabel
| + | |
− | |Chemical toolbox designed to speak the many languages of chemical data
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openbabel/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openbabel.org/wiki/Main_Page]]
| + | |
− | |-
| + | |
− | |openkim
| + | |
− | |Knowledgebase of Interatomic Models
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]]
| + | |
− | |-
| + | |
− | |openkim-models
| + | |
− | |Open Knowledgebase of Interatomic Models
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim-models/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]]
| + | |
− | |-
| + | |
− | |opsin
| + | |
− | |Open Parser for Systematic IUPAC Nomenclature of chemical names
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/opsin/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://bitbucket.org/dan2097/opsin/src/default/]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-3DBuilder
| + | |
− | |Generate 3D coordinates from a connection table
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-3DBuilder/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-3DBuilder]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Bond-Find
| + | |
− | |Detect bonds in a molecule and assign formal bond orders
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Bond-Find/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Bond-Find]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Canonicalize
| + | |
− | |Number the atoms in a molecule in a unique way
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Canonicalize/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Canonicalize]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Elements
| + | |
− | |Perl extension for working with Chemical Elements
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Elements/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Elements]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-MDLMol
| + | |
− | |MDL molfile reader/write
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-MDLMol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMARTS]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-Mopac
| + | |
− | |MOPAC 6 input file reader/writer
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-Mopac]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-PDB
| + | |
− | |Perl module to read and write PDB files
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-PDB/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-PDB]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-SLN
| + | |
− | |SLN linear notation parser/writer
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SLN]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-SMARTS
| + | |
− | |SMARTS chemical substructure pattern linear notation parser
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-SMARTS/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMARTS]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-SMILES
| + | |
− | |SMILES linear notation parser/writer
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMILES]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-VRML
| + | |
− | |Generate VRML models for molecules
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-VRML]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-File-XYZ
| + | |
− | |XYZ molecule format reader/writer
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-XYZ]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-FormulaPattern
| + | |
− | |Match molecule by formula
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-FormulaPattern]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-InternalCoords
| + | |
− | |Represent the position of an atom using internal coordinates
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-InternalCoords/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-InternalCoords]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Isotope
| + | |
− | |Table of the isotopes exact mass data
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Isotope]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-MacroMol
| + | |
− | |Perl toolkit to describe macromolecules
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-MacroMol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-MacroMol]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-MidasPattern
| + | |
− | |Select atoms in macromolecules
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-MidasPattern]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Mok
| + | |
− | |Molecular awk interpreter
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Mok]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Mol
| + | |
− | |Perl toolkit to describe molecules
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Mol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Mol]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Pattern
| + | |
− | |Chemical substructure pattern matching
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Pattern]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Reaction
| + | |
− | |Represent a ring as a substructure of a molecule
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Reaction]]
| + | |
− | |-
| + | |
− | |p5-Chemistry-Ring
| + | |
− | |Represent a ring as a substructure of a molecule
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Ring]]
| + | |
− | |-
| + | |
− | |p5-PerlMol
| + | |
− | |Perl modules for molecular chemistry
| + | |
− | |[[File:1329059652.png|35px|link=https://metacpan.org/release/PerlMol]]
| + | |
− | |-
| + | |
− | |packmol
| + | |
− | |Pack molecules in defined regions of space
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/packmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://m3g.iqm.unicamp.br/packmol/home.shtml]]
| + | |
− | |-
| + | |
− | |pcmsolver
| + | |
− | |API for the Polarizable Continuum Model
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/pcmsolver/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/PCMSolver/pcmsolver]]
| + | |
− | |-
| + | |
− | |py27-MDAnalysis
| + | |
− | |Python library to analyze molecular dynamics trajectories
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-MDAnalysis/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.mdanalysis.org]]
| + | |
− | |-
| + | |
− | |py27-MDAnalysisTests
| + | |
− | |Test code and the trajectory data for test cases of MDAnalysis
| + | |
− | |[[File:1329059652.png|35px|link=https://www.mdanalysis.org]]
| + | |
− | |-
| + | |
− | |py27-PyQuante
| + | |
− | |Quantum chemistry in Python
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-PyQuante/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://pyquante.sourceforge.net/]]
| + | |
− | |-
| + | |
− | |py27-pymol
| + | |
− | |OpenGL-based molecular visualization system
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-pymol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://pymol.org/2/]]
| + | |
− | |-
| + | |
− | |py37-MDAnalysis
| + | |
− | |Python library to analyze molecular dynamics trajectories
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-MDAnalysis/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.mdanalysis.org]]
| + | |
− | |-
| + | |
− | |py37-MDAnalysisTests
| + | |
− | |Test code and the trajectory data for test cases of MDAnalysis
| + | |
− | |[[File:1329059652.png|35px|link=https://www.mdanalysis.org]]
| + | |
− | |-
| + | |
− | |py37-avogadrolibs
| + | |
− | |Python bindings for Avogadro2 chemistry libraries
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-avogadrolibs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.openchemistry.org/projects/avogadro2/]]
| + | |
− | |-
| + | |
− | |py37-chainer-chemistry
| + | |
− | |Library for deep learning in biology and chemistry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-chainer-chemistry/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/pfnet-research/chainer-chemistry]]
| + | |
− | |-
| + | |
− | |py37-chempy
| + | |
− | |Package useful for solving problems in chemistry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-chempy/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/bjodah/chempy]]
| + | |
− | |-
| + | |
− | |py37-gpaw
| + | |
− | |DFT and beyond within the projector-augmented wave method in chemistry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-gpaw/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://wiki.fysik.dtu.dk/gpaw/]]
| + | |
− | |-
| + | |
− | |py37-molmod
| + | |
− | |Collection of molecular modelling tools for python
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-molmod/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/molmod/molmod]]
| + | |
− | |-
| + | |
− | |py37-qcelemental
| + | |
− | |Essentials for quantum chemistry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-qcelemental/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/MolSSI/QCElemental]]
| + | |
− | |-
| + | |
− | |py37-qcengine
| + | |
− | |Quantum chemistry program executor and IO standardizer (QCSchema)
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-qcengine/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/MolSSI/QCEngine]]
| + | |
− | |-
| + | |
− | |py37-qspin
| + | |
− | |Learn quantum spin and entanglement
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-qspin/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://bitbucket.org/donald_gavel/qspin]]
| + | |
− | |-
| + | |
− | |py37-rmf
| + | |
− | |Library to support reading and writing of Rich Molecular Format files
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-rmf/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://integrativemodeling.org/rmf/]]
| + | |
− | |-
| + | |
− | |py37-scoria
| + | |
− | |Lightweight molecule manipulation codebase
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/py-scoria/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://git.durrantlab.com/jdurrant/scoria]]
| + | |
− | |-
| + | |
− | |qbox
| + | |
− | |First-principles molecular dynamics code
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/qbox/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://qboxcode.org/]]
| + | |
− | |-
| + | |
− | |qmcpack
| + | |
− | |Many-body ab initio Quantum Monte Carlo code for quantum chemstry
| + | |
− | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/qmcpack/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.qmcpack.org/]]
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− | !colspan="3"|'''Back to ''' [[image:Icon Disti GhostBSD.png|50px|link=Science and Engineering]] '''Science and Engineering''' | + | !colspan="3"|'''Back to the''' [[image:Icon Disti GhostBSD.png|50px|link=Office Applications]]'''Office Applications''' |
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| |} | | |} |
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| [[Category:Station]] | | [[Category:Station]] |