Pinned Repositories
azplugins
A HOOMD-blue component for soft matter simulations.
CGPolyElectrolyte
COLCRYAnalysis
Analysis of colloidal crystal structures and their energetics based on radial distribution functions for all i-j pairs in each crystal. Rankings are based on user-defined pair potentials (Hamiltonian) which reflect their relative stabilities in the ground state (T = 0) limit.
colloid_char
Framework for characterizing colloidal self-assembly system states
crayon
DASH-public
A GPU-accelerated molecular dyanmics engine controlled through a powerful python interface
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
DNACC
Python module for calculating DNACC interaction potentials and binding details
FHMCAnalysis
Analysis of Flat Histogram Monte Carlo Simulations. Enables thermodynamic calculations such as bulk properties, phase equilibria, histogram reweighting, and histogram extrapolation.
force_fields
Force fields in various formats
jeetain's Repositories
jeetain/azplugins
A HOOMD-blue component for soft matter simulations.
jeetain/CGPolyElectrolyte
jeetain/COLCRYAnalysis
Analysis of colloidal crystal structures and their energetics based on radial distribution functions for all i-j pairs in each crystal. Rankings are based on user-defined pair potentials (Hamiltonian) which reflect their relative stabilities in the ground state (T = 0) limit.
jeetain/colloid_char
Framework for characterizing colloidal self-assembly system states
jeetain/crayon
jeetain/DASH-public
A GPU-accelerated molecular dyanmics engine controlled through a powerful python interface
jeetain/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
jeetain/DNACC
Python module for calculating DNACC interaction potentials and binding details
jeetain/FHMCAnalysis
Analysis of Flat Histogram Monte Carlo Simulations. Enables thermodynamic calculations such as bulk properties, phase equilibria, histogram reweighting, and histogram extrapolation.
jeetain/force_fields
Force fields in various formats
jeetain/gromacs
Public/backup repository of the gromacs molecular simulation toolkit
jeetain/GromacsWrapper
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, and 2016.x, all with the same Python code) into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.
jeetain/lammps
Public development project of the LAMMPS MD software package
jeetain/mcdiff
Monte Carlo method to obtain diffusion constants
jeetain/msmbuilder
:building_construction: Statistical models for biomolecular dynamics :building_construction:
jeetain/plumed2
Development version of plumed 2
jeetain/PYCSAnalysis
jeetain/PyEMMA
Python API for Emma's Markov Model Algorithms
jeetain/PYFeasst
Example implementations of python interface for FEASST
jeetain/SSAGES-public
Public release of SSAGES
jeetain/stokesdt
Stokesian/Brownian Dynamics Simulation Toolkit