Arghya Chakravorty's repositories
CodeEntropy
CodeEntropy is a python package and a collection of scripts that can be used to compute entropy using the multiscale-cell-correlation (MCC) theory from MD simulations.
AGBNP3
The AGBNP3 implicit solvent model
BION
A python-based command line script that predicts the sites for non-specific binding of a certain type of ion around a biomolecule using electrostatics and geometrical factors
charmm.ti
Perform thermodynamic integration in CHARMM
freesasa
C-library for calculating Solvent Accessible Surface Areas
GradScripts
The scripts I have written for my ongoing grad school projects. they mostly pertain to computational biophysics.
MolTree
A C++ program for Gaussian-Delphi
openmm_gaussvol_plugin
A plugin to add Gaussian surface area model to OpenMM
pymbar-examples
Examples of applications of pymbar to various problems in simulation and experiment
theLab
All the codes I work for public distribution