Pinned Repositories
atomsk
Atomsk: a tool for manipulating and converting atomic data files -
ball
The Biochemical Algorithms Library
charmm-conformation
A set of scripts to perform a conformation search using replica-exchange MD features of the CHARMM molecular modeling code.
chemfiles
Efficient Chemistry IO library
chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
EasyPyMOL
Script to facilitate the making of horizontal scripts
excel-cdk
Enable chemical informatics functionality in MS Excel spreadsheets
GMHjit
a jit complier for GMH(GrassMudHorse Language) 草泥马语言JIT编译器
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
pdbtools
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
greatlse's Repositories
greatlse/json-fortran
A Fortran 2008 JSON API
greatlse/MolScript
The MolScript program produces publication-quality images of macromolecular 3D structures.
greatlse/psi4public
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
greatlse/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
greatlse/anaconda
Anaconda turns your Sublime Text 3 in a full featured Python development IDE including autocompletion, code linting, IDE features, autopep8 formating, McCabe complexity checker and Vagrant for Sublime Text 3 using Jedi, PyFlakes, pep8, PyLint, pep257 and McCabe that will never freeze your Sublime Text 3
greatlse/ball
The Biochemical Algorithms Library
greatlse/localCIDER
LocalCIDER is the Python backend for CIDER
greatlse/mdtoolbox
MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories
greatlse/smash
Massively parallel software for quantum chemistry calculations
greatlse/gromacs_modified
My modifications of GROMACS
greatlse/PyEMMA
Markov state model algorithms
greatlse/pdbfixer
PDBFixer fixes problems in PDB files
greatlse/do_x3dna
To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories
greatlse/ipv6-hosts
Forked from the inactive Google Code project ipv6 hosts: https://code.google.com/p/ipv6-hosts/
greatlse/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
greatlse/plasticity
Multiplex Computational Model of Neural Dynamics
greatlse/awesome-fortran
Awesome list of Fortran libs
greatlse/BeFoR64
BeFoR64, Base64 encoding/decoding library for FoRtran poor men
greatlse/cluster5D
greatlse/bayon
a simple and fast clustering tool
greatlse/lsfitpar
Program for robust fitting of bonded Molecular Mechanics parameters
greatlse/diffusion_analysis_MD_simulations
Python utility functions for the analysis of diffusion in molecular dynamics simulation trajectories.
greatlse/pdb2angles
get backbone and chi angles from pdb files
greatlse/cp2k
Mirror of official svn repository at sourceforge. Synced every 5 minutes.
greatlse/PyTopol
A library for converting molecular topologies
greatlse/matscipy
Repository for generic Python materials science tools
greatlse/QUIP
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
greatlse/remd_temperature
Python library to query web server with temperature generator for REMD-simulations
greatlse/smd-reweight
greatlse/xyz2pov
translates standard xyz trajectory files into povray scripts