gpo.zugaina.org

Search Portage & Overlays:

Browse sci-chemistry

acpype
ambertools
apbs
Software for evaluating the electrostatic properties of nanoscale biomolecular systems
aqua
aria
Software for automated NOE assignment and NMR structure calculation.
autodock
A suite of automated docking tools
autodock_vina
AutoDock Vina is a new program for drug discovery and molecular docking
avogadro
Advanced molecular editor that uses Qt4 and OpenGL
avogadro2
azara
A suite of programmes to process and view NMR data
ball
bkchem
A chemical drawing program
bodr
The Blue Obelisk Data Repository listing element and isotope properties.
burrow-owl
Visualize multidimensional nuclear magnetic resonance (NMR) spectra
camshift
cara-bin
An application for the analysis of NMR spectra and Computer Aided Resonance Assignment
ccpn
The Collaborative Computing Project for NMR
chemBuild
chemical-mime-data
A collection of data files to add support for chemical MIME types.
chemtool
A GTK program for drawing organic molecules
chimera-bin
chooch
clashlist
cluster
cns
Crystallography and NMR System
cnsface
concoord
coot
Crystallographic Object-Oriented Toolkit for model building, completion and validation
cp2k
cpmgfit
cs-rosetta
curvefit
cyana
Combined assignment and dynamics algorithm for NMR applications
dl_poly
drawxtl
dssp
The protein secondary structure standard
dssp2pdb
easychem
Chemical structure drawing program - focused on presentation.
eden
A crystallographic real-space electron-density refinement and optimization program
elem
periodic table of the elements
erkale
freeon
gabedit
GUI for computational chemistry packages
gamess
A powerful quantum chemistry package
gamessq
Simple job manager for GAMESS-US
gelemental
a periodic table viewer that provides detailed information on the chemical elements.
ghemical
Chemical quantum mechanics and molecular mechanics
gnome-chemistry-utils
gperiodic
Periodic table application for Linux
gromacs
The ultimate molecular dynamics simulation package
GromacsWrapper
gsim
Programm for visualisation and processing of experimental and simulated NMR spectra
gtk-gamess
GTK-GAMESS is a graphical frontend for GAMESS
hollow
hoomd
hydronmr
icm
MolSoft LCC ICM Pro
jana2000
jligand
jmol
Jmol is a java molecular viever for 3-D chemical structures.
jmol-applet
jspecview
ksdssp
ksdssp is an open source implementation of dssp
ligplot+
mage
Mage is a 3D vector display program which shows 'kinemage' graphics
mars
massxpert
A software suite to predict/analyze mass spectrometric data on (bio)polymers.
mdanalysis
mddnmr
mdsctk
mead
Macroscopic Electrostatics with Atomic Detail
mgltools
mgltools-autodocktools
mgltools-bhtree
mgltools-cadd
mgltools-cmolkit
mgltools-dejavu
mgltools-geomutils
mgltools-gle
mgltools-mglutil
mgltools-molkit
mgltools-networkeditor
mgltools-opengltk
mgltools-pmv
mgltools-pyautodock
mgltools-pybabel
mgltools-pyglf
mgltools-qslimlib
mgltools-scenario2
mgltools-sff
mgltools-support
mgltools-symserv
mgltools-utpackages
mgltools-viewer-framework
mgltools-vision
mgltools-visionlib
mgltools-volume
mgltools-webservices
mics
mm-align
modelfree
modeller
module2
molden
Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac.
moldy
Program for performing molecular dynamics simulations.
molequeue
molmol
Publication-quality molecular visualization package
molscript
Display molecular 3D structures, such as proteins, in both schematic and detailed representations.
molsketch
mongochem
mopac7
Autotooled, updated version of a powerful, fast semi-empirical package
mpqc
The Massively Parallel Quantum Chemistry Program
msms-bin
mtz2hkl
mtz2sca
mustang
MUltiple STructural AligNment AlGorithm.
namd
A powerful and highly parallelized molecular dynamics code
nMOLDYN
NMRdyn
nmrglue
nmrpipe
nmrview
numbat
nwchem
openbabel
interconverts file formats used in molecular modeling
openbabel-java
openbabel-perl
Perl bindings for OpenBabel
openbabel-python
Python bindings for OpenBabel (including Pybel)
openbabel-ruby
ortep3
Thermal ellipsoid plot program for crystal structure illustrations
p3d
pales-bin
panav
parassign
pdb-tools
pdb2pqr
pdb2pqr is an automated pipeline for performing Poisson-Boltzmann electrostatics calculations
pdbcat
pdbcns
pdbmat
pesto
phenix-bin
platon
Versatile, SHELX-97 compatible, multipurpose crystallographic tool
polygon
povscript+
Modified molscript that uses POV-Ray, does thermal ellipsoids, and more
prekin
Prepares molecular kinemages (input files for Mage & KiNG) from PDB-format coordinate files
probe
Evaluates atomic packing within or between molecules
procheck
Checks the stereochemical quality of a protein structure
prodecomp
prody
propka
psi
PyMca
pymol
A Python-extensible molecular graphics system.
pymol-plugins-bni-tools
Gives Pymol additional functionalities and presets to the PyMOL GUI
pymol-plugins-caver
pymol-plugins-dssp
pymol-plugins-dynamics
pymol-plugins-emovie
eMovie is a plug-in tool for the molecular visualization program PyMOL
pymol-plugins-ezviz
pymol-plugins-msms
pymol-plugins-promol
Fast and accurate regognition of active sites
pymol-plugins-psico
pyquante
rasmol
Free program that displays molecular structure.
raster3d
a set of tools for generating high quality raster images of proteins or other molecules
redcat
reduce
Adds hydrogens to a Protein Data Bank (PDB) molecule structure file
relax
rosetta
rosetta-tools
sage-jmol-bin
scicraft
shelx
Programs for crystal structure determination from single-crystal diffraction data
shiftx
shiftx2
simpson
smmp
sparky
Graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers
specView
ssp
suitename
surf
talosn
theseus
Maximum likelihood superpositioning and analysis of macromolecular structures
threeV
tinker
TINKER is a molecular modeling package that includes force fields for handing large molecules and large systems, such as AMBER and CHARMM. A Java based visualization front end is included.
tm-align
trajng
unio
usf-tools
viewmol
Open-source graphical front end for computational chemistry programs
vmd
Visual Molecular Dynamics
votca-csg
Votca coarse-graining engine
votca-csgapps
wxmacmolplt
Chemical 3D graphics program with GAMESS input builder
xcrysden
xds-bin
X-ray Detector Software for processing single-crystal monochromatic diffraction data.
xdsgui
xdsstat-bin
prints various statistics (that are not available from XDS itself)
xplor-nih
xyza2pipe