Editing Chemistry

Jump to: navigation, search

Warning: You are not logged in. Your IP address will be publicly visible if you make any edits. If you log in or create an account, your edits will be attributed to your username, along with other benefits.

The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then save the changes below to finish undoing the edit.
Latest revision Your text
Line 10: Line 10:
 
! scope="col" style="width: 250px;"|'''Addition or Link'''
 
! scope="col" style="width: 250px;"|'''Addition or Link'''
 
|-
 
|-
−
|CheMPS2
+
|xxx
−
|Spin-adapted implementation of DMRG for ab initio quantum chemistry
+
|xxx
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemps2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/SebWouters/CheMPS2]]
+
|xxx
−
|-
+
−
|Jmol
+
−
|Java 3D viewer for chemical structures
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/jmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/jmol/]]
+
−
|-
+
−
|MolScript
+
−
|Display 3D molecules in schematic and detailed representations
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molscript/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://avatar.se/molscript/molscript.html]]
+
−
|-
+
−
|atom-chemistry
+
−
|Program for DFT calculations in atoms
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/atom/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://departments.icmab.es/leem/siesta/]]
+
−
|-
+
−
|avogadro2
+
−
|Chemical editor and visualization application
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/avogadro2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.openchemistry.org/projects/avogadro2/]]
+
−
|-
+
−
|avogadrolibs
+
−
|Avogadro2 libraries for chemical editor and visualization applications
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/avogadrolibs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.openchemistry.org/projects/avogadro2/]]
+
−
|-
+
−
|bagel
+
−
|Brilliantly Advanced General Electronic-structure Library
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/bagel/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://nubakery.org/]]
+
−
|-
+
−
|bodr
+
−
|Chemistry data like element and isotope properties, atomic radii, etc
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/bodr/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/bodr/]]
+
−
|-
+
−
|cdk-chemistry
+
−
|Chemistry Development Kit
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/cdk/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://cdk.github.io/]]
+
−
|-
+
−
|checkmol
+
−
|Analyze molecules for the presence of functional groups
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/checkmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html]]
+
−
|-
+
−
|chemical-mime-data
+
−
|Collection of chemical MIME types for UNIX desktops
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemical-mime-data/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://chemical-mime.sourceforge.net/]]
+
−
|-
+
−
|chemtool
+
−
|Draw organic molecules easily and store them
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemtool/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/]]
+
−
|-
+
−
|cp2k
+
−
|Quantum chemistry and solid state physics software package
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/cp2k/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.cp2k.org/]]
+
−
|-
+
−
|dalton
+
−
|Powerful molecular electronic structure program for quantum chemistry
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dalton/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://daltonprogram.org/]]
+
−
|-
+
−
|datawarrior
+
−
|Chemistry-aware multi-purpose data visualization and analysis program
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/datawarrior/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.openmolecules.org/]]
+
−
|-
+
−
|dkh
+
−
|Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dkh/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.reiher.ethz.ch/software/dkh-x2c.html]]
+
−
|-
+
−
|dlpolyclassic
+
−
|Molecular dynamics simulation package
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dlpoly-classic/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/]]
+
−
|-
+
−
|elk-chemistry-
+
−
|All-electron full-potential linearised augmented-planewave code
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/elk/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://elk.sourceforge.net/]]
+
−
|-
+
−
|epte
+
−
|Electronic Periodic Table of the Elements
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/epte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.toddmiller.com/epte/]]
+
−
|-
+
−
|erd
+
−
|AcesIII electron repulsion integrals
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/erd]]
+
−
|-
+
−
|erkale
+
−
|Quantum chemistry program to solve the electronic structure of atoms
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
+
−
|-
+
−
|erkale-pseudopotentials
+
−
|Pseudopotentials for Erkale, the quantum chemistry program
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale-pseudopotentials/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
+
−
|-
+
−
|erkale-serial
+
−
|Quantum chemistry program to solve the electronic structure of atoms
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
+
−
|-
+
−
|fleur
+
−
|FLAPW code for atomic computations in quantum chemistry and physics
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/fleur/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.flapw.de/pm/index.php]]
+
−
|-
+
−
|gabedit
+
−
|Graphical user interface for several chemistry software packages
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gabedit/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/gabedit/]]
+
−
|-
+
−
|gamess-us
+
−
|General Atomic and Molecular Electronic Structure System (US)
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gamess-us/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.msg.chem.iastate.edu/gamess/]]
+
−
|-
+
−
|gchemutils
+
−
|C++ classes and Gtk3 widgets related to chemistry
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gchemutils/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nongnu.org/gchemutils/]]
+
−
|-
+
−
|gdma
+
−
|Anthony Stone's Gaussian Distributed Multipole Analysis
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gdma/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/gdma]]
+
−
|-
+
−
|ghemical
+
−
|Computational chemistry software package
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/ghemical/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.bioinformatics.org/ghemical/ghemical/index.html]]
+
−
|-
+
−
|gpaw-setups
+
−
|Setups (data files) for py-gpaw, the DFT quantum chemistry software
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gpaw-setups/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://wiki.fysik.dtu.dk/gpaw/setups/setups.html]]
+
−
|-
+
−
|gromacs
+
−
|Compute molecular dynamics
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gromacs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.gromacs.org]]
+
−
|-
+
−
|iboview
+
−
|Program for analyzing molecular electronic structure
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/iboview/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.iboview.org/]]
+
−
|-
+
−
|jdftx
+
−
|Software for joint density functional theory in chemistry
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/jdftx/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://jdftx.org/]]
+
−
|-
+
−
|kalzium
+
−
|Periodic table of elements for KDE 4
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kalzium/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.kde.org/applications/education/kalzium]]
+
−
|-
+
−
|kim-api
+
−
|Framework for reliable, reproducible, portable molecular simulations
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kim-api/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]]
+
−
|-
+
−
|lammps
+
−
|Classical molecular dynamics code with a focus on materials modeling
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lammps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://lammps.sandia.gov/]]
+
−
|-
+
−
|latte
+
−
|Quantum chemistry: Density functional tight binding molecular dynamics
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/latte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/lanl/LATTE]]
+
−
|-
+
−
|libccp4
+
−
|Protein X-ray crystallography toolkit
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libccp4/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ccp4.ac.uk/]]
+
−
|-
+
−
|libcint
+
−
|General GTO integrals for quantum chemistry
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libcint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/sunqm/libcint]]
+
−
|-
+
−
|libefp
+
−
|Effective fragment potential method in quantum chemistry
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libefp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://libefp.github.io]]
+
−
|-
+
−
|libgridxc
+
−
|Library to compute the exchange and correlation energy and potentials
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libgridxc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/libgridxc]]
+
−
|-
+
−
|libint
+
−
|Evaluate the integrals in modern atomic and molecular theory
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/evaleev/libint]]
+
−
|-
+
−
|liboglappth
+
−
|Support libraries of science/ghemical port
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/liboglappth/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.uku.fi/~thassine/projects/ghemical/]]
+
−
|-
+
−
|libssm
+
−
|C++ toolkit for superposition of macromolecules
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libssm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/ssm]]
+
−
|-
+
−
|lm-uiuc
+
−
|Software for sampling trajectories of the reaction-diffusion equations
+
−
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.scs.illinois.edu/schulten/lm/]]
+
−
|-
+
−
|luscus
+
−
|Molecular editor and viewer
+
−
|[[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/]]
+
 
|-
 
|-
 
!colspan="3"|
 
!colspan="3"|
 
|-
 
|-
−
!colspan="3"|'''If you don't find a package, you are looking for, <br/>we recommend to search the ''' [[File:Icon FreeBSD.png|50px|link=https://www.freebsd.org/ports/categories-grouped.html]]'''Ports Collection.'''
+
!colspan="3"|'''If you don't find a package you are looking for yet, it is recommended to search the ''' [[File:Icon FreeBSD.png|50px|link=https://www.freebsd.org/ports/categories-grouped.html]]'''Ports Collection.'''
 
|-
 
|-
 
!colspan="3"|
 
!colspan="3"|
 
|-
 
|-
−
!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=Applications]]'''Applications'''
 +
 
 
|}
 
|}
  
  
 
[[Category:Station]]
 
[[Category:Station]]

Please note that all contributions to GhostBSD Wiki are considered to be released under the Creative Commons Attribution (see GhostBSD Wiki:Copyrights for details). If you do not want your writing to be edited mercilessly and redistributed at will, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource. Do not submit copyrighted work without permission!

To edit this page, please answer the question that appears below (more info):

Cancel | Editing help (opens in new window)
Retrieved from "http://wiki.ghostbsd.org/index.php/Chemistry"