Ajay Muralidharan's repositories
PoissonSolver
3D Poisson Solver
conda-gmx-plumed-mpi
A conda installable mpi version of gromacs patched with plumed
article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
batterydatabase
Tools for auto-generating the battery-materials database.
Cheminf_ML
Cheminf_ML
ClusterSAM
Fast estimation of ion-pairing for screening battery electrolytes
conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
crewAI
Framework for orchestrating role-playing, autonomous AI agents. By fostering collaborative intelligence, CrewAI empowers agents to work together seamlessly, tackling complex tasks.
foyer
A package for atom-typing as well as applying and disseminating forcefields
GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
MDAPackmol
MDAnalysis wrapper around Packmol
ml-coursera-python-assignments
Python assignments for the machine learning class by andrew ng on coursera with complete submission for grading capability and re-written instructions.
OMM_GMX
OpenMM TI using Gromacs input
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
opes_barrier
OPES to calculate ion dissociation barrier
pg_chemprop_transfer
This package provides tools for transfer learning with chemprop
sasa_correct
Effective volume by adding a correction factor to sasa
SinglePointEnergy
Parmed for single point energies
TEST
TEST