Becksteinlab's repositories
GromacsWrapper
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
propkatraj
pKa estimates for proteins using an ensemble approach
BornProfiler
A small Python package to set up electrostatic solvation free energy ("Born energy") calculations of an ion in a membrane protein and calculate the electrostatic free energy with APBS .
CpHMD-Analysis
Jack Henderson's CpHMD analysis scripts
gmx_first_aid
A command line utility intended to assist in recovering data from corrupted gromacs trajectories.
multibind-publication-code
Repository for the code used in the multibind paper
PDB_Ion_Survey
A survey of ion coordination geometries in proteins.
SAMPL7_logP_data
Supplementary Information for SAMPL7 Physical Properties challenge
.github
Becksteinlab profile
kda-examples
Kinetic Diagram Analysis Examples
mdpow-molconfgen
torsional sampler
pandas-example
jupyter notebook with some basic pandas examples
PDB_Ion_Survey_data
Data for PDB_Ion_Survey
scipy_proceedings
Tools used to generate the SciPy conference proceedings
yiip_analysis
Analysis package for YiiP projects