40 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
avogadro 1.2.0-6 11 1.04 An advanced molecular editor based on Qt berquist
avogadro2-git 1.90.0.r373.d5e1f82-2 4 0.90 Avogadro 2: graphical application berquist
avogadrolibs-git 1.91.0.r1674.207b959f-1 1 0.90 Avogadro 2: libraries berquist
chemkit-builder-git 6-1 0 0.00 Lightweight molecular editor built using chemkit berquist
chemkit-git 1101-1 0 0.00 An open source software library for cheminformatics, molecular modeling and molecular visualization berquist
cp2k-bin 5.1-1 1 0.00 A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. (precompiled, OpenMP) berquist
fftw2 2.1.5-1 4 0.35 A library for computing the discrete Fourier transform (DFT), major version 2, with OpenMPI berquist
iqmol 2.11.0-1 0 0.00 A molecular editor and visualization package with Q-Chem integration berquist
libmsym-git 0.2.3.r190.c994703-1 2 1.71 A library for handling molecular point group symmetry, with a Python interface (git version) berquist
lmod-git 7.0.4.r0.gd7b7636-1 0 0.00 An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy berquist
lua-posix-git 33.4.0.136.g69c1799-1 4 0.00 POSIX library for Lua berquist
molequeue-git 0.9.0.r813.efcca96-2 0 0.00 Desktop integration of high performance computing resources berquist
nwchem 6.5.20150331-1 5 0.01 Ab initio computational chemistry software package berquist
nwchem-bin 6.6.r27746.4-3 1 0.00 Open Source High-Performance Computational Chemistry (Debian binary build) berquist
nwchem-data 6.6.r27746.4-1 0 0.00 Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) berquist
nwchem-git r28217.efdd7b6c36-1 0 0.00 Ab initio computational chemistry software package (SVN trunk via Git) berquist
openbabel-git 2.3.90.r4215.3dda994-1 3 0.42 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist
packmol 16.320-2 0 0.00 Creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. berquist
psi3-bin 3.4.0.6-2 0 0.00 An open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. (Debian binary build) berquist
python-cclib 1.5.3-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python-cclib-git 1.5.4.r2295.1e3f6c58-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) berquist
python-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python-numpydoc 0.8.0-1 12 0.03 Sphinx extension to support docstrings in Numpy format berquist
python-pylatex-git 1.3.0.r701.4839531-1 0 0.00 A Python library for creating LaTeX files (git version) berquist
python-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist
python-svn 0.3.45-1 1 0.00 Lightweight Subversion library for Python. berquist
python-xmp-toolkit-git r245.5692bdf-1 0 0.00 A library for working with XMP metadata berquist
python2-cclib 1.5.3-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python2-cclib-git 1.5.4.r2295.1e3f6c58-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) berquist
python2-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python2-chemview-git 0.3.r87.c7e9150-1 0 0.00 An interactive molecular viewer for the IPython notebook (git version) berquist
python2-pyquante 1.6.5-1 0 0.00 An open-source suite of programs for developing quantum chemistry methods written in Python. berquist
python2-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist
ruby-mdl 0.4.0-1 1 0.35 Markdown lint tool berquist
ruby-mixlib-cli 1.7.0-1 0 0.00 A simple mixin for CLI interfaces, including option parsing berquist
spglib-git 1.9.5.r564.951c47c-1 0 0.00 C library for finding and handling crystal symmetries berquist
tachyon-opengl 0.99b6-3 0 0.00 Parallel ray tracer (used as part of Visual Molecular Dynamics), OpenGL-enabled berquist
vmd 1.9.4a12-1 18 0.00 Visual Molecular Dynamics berquist
vmd-stride 19950628-1 0 0.00 Used by VMD to compute the secondary structure given the protein 3D coordinates berquist

40 packages found. Page 1 of 1.