Pinned Repositories
auto_martini
Automatic MARTINI parametrization of small organic molecules
cryodrgn
Neural networks for cryo-EM reconstruction
cuda_example
Example of CUDA code I wrote for HOOMD-Blue (implementation of a harmonic dihedral potential)
feedgnuplot
Tool to plot realtime and stored data from the commandline, using gnuplot. This is the repo for 'feedgnuplot' on CPAN
hella_vorp
A magical implementation of the VORP algorithm for fantasy baseball that can identify over/undervalued ballers
jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
lipid21
Lipid21 parameters for Amber
make_free_ener_2D
Make 2D free energy surfaces from simulation trajectory data
mdtraj
An open library for the analysis of molecular dynamics trajectories
westpa_py3
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
dnlebard's Repositories
dnlebard/make_free_ener_2D
Make 2D free energy surfaces from simulation trajectory data
dnlebard/westpa_py3
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
dnlebard/auto_martini
Automatic MARTINI parametrization of small organic molecules
dnlebard/cryodrgn
Neural networks for cryo-EM reconstruction
dnlebard/cuda_example
Example of CUDA code I wrote for HOOMD-Blue (implementation of a harmonic dihedral potential)
dnlebard/feedgnuplot
Tool to plot realtime and stored data from the commandline, using gnuplot. This is the repo for 'feedgnuplot' on CPAN
dnlebard/hella_vorp
A magical implementation of the VORP algorithm for fantasy baseball that can identify over/undervalued ballers
dnlebard/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
dnlebard/lipid21
Lipid21 parameters for Amber
dnlebard/mdtraj
An open library for the analysis of molecular dynamics trajectories
dnlebard/molstar
A comprehensive macromolecular library
dnlebard/openfold
Trainable PyTorch reproduction of AlphaFold 2
dnlebard/pfa
Pretty Fast Analysis
dnlebard/relion
Image-processing software for cryo-electron microscopy
dnlebard/run_pfa
dnlebard/simple_plot
A minimal python script for plotting 2-D data with ease
dnlebard/user_submitted_scripts
Example scripts for WESTPA submitted by users
dnlebard/viparr-ffpublic
Public domain forcefields for viparr
dnlebard/westpa_tutorials
Tutorials and additional documentation for the WESTPA suite