34 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
avogadro 1.2.0-5 7 0.76 An advanced molecular editor based on Qt berquist
avogadro2-git 1.90.0.r351.be6a31f-2 3 0.02 Avogadro 2: graphical application berquist
avogadrolibs-git 1.90.0.r1254.1f3c3bf-5 0 0.00 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 0.10 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 3 0.01 A library for computing the discrete Fourier transform (DFT), major version 2, with OpenMPI 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 33.4.0.11.g3ab67b5-2 4 0.00 POSIX library for Lua berquist
molequeue-git 0.8.0.r792.0d6fbba-3 0 0.00 Desktop integration of high performance computing resources 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 2 0.00 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 3.4.0.6-1 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 1.5.1-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python-cclib-git 1.3.3.r1789.f72c8cd-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-pylatex-git 1.2.2.r685.3642fd2-1 0 0.00 A Python library for creating LaTeX files (git version) berquist
python-pyquante2-git r469.91a352b-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. berquist
python2-cclib 1.5.1-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python2-cclib-git 1.3.3.r1789.f72c8cd-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 r469.91a352b-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. berquist
ruby-mdl 0.4.0-1 0 0.00 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 1.9.4a9-1 19 0.84 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

34 packages found. Page 1 of 1.