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| |[[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]] | | |[[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]] |
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− | |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/]] | + | |
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− | |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]]
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− | |-
| + | |
− | |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]]
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− | |-
| + | |
− | |py37-qspin
| + | |
− | |Learn quantum spin and entanglement
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− | |[[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]]
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− | |-
| + | |
− | |py37-rmf
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− | |Library to support reading and writing of Rich Molecular Format files
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− | |[[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/]]
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− | |-
| + | |
− | |py37-scoria
| + | |
− | |Lightweight molecule manipulation codebase
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− | |[[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]]
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− | |-
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− | |qbox
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− | |First-principles molecular dynamics code
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− | |[[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/]]
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− | |-
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− | |qmcpack
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− | |Many-body ab initio Quantum Monte Carlo code for quantum chemstry
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− | |[[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]] |