Pinned Repositories
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.
CLIPS
Fast estimation of ion-pairing for screening electrolytes
conda-gmx-plumed-mpi
A conda installable mpi version of gromacs patched with plumed
enhanced-sampling
Enhanced sampling methods for MD
gau2psi4
Calculation of single point energy on PSI4
opls-erg
Copy of Opls-erg.ff from https://bitbucket.org/comcon1/oplsaa-erg_ff
PoissonSolver
3D Poisson Solver
pucker-correction
Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction
Veff1
Calculate surface volume
ajaymur91's Repositories
ajaymur91/CLIPS
Fast estimation of ion-pairing for screening electrolytes
ajaymur91/PoissonSolver
3D Poisson Solver
ajaymur91/conda-gmx-plumed-mpi
A conda installable mpi version of gromacs patched with plumed
ajaymur91/gau2psi4
Calculation of single point energy on PSI4
ajaymur91/opls-erg
Copy of Opls-erg.ff from https://bitbucket.org/comcon1/oplsaa-erg_ff
ajaymur91/Veff1
Calculate surface volume
ajaymur91/article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
ajaymur91/batterydatabase
Tools for auto-generating the battery-materials database.
ajaymur91/Cheminf_ML
Cheminf_ML
ajaymur91/ClusterSAM
Fast estimation of ion-pairing for screening battery electrolytes
ajaymur91/Coarse-Graining-Auto-encoders
ajaymur91/conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
ajaymur91/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
ajaymur91/crewAI
Framework for orchestrating role-playing, autonomous AI agents. By fostering collaborative intelligence, CrewAI empowers agents to work together seamlessly, tackling complex tasks.
ajaymur91/foyer
A package for atom-typing as well as applying and disseminating forcefields
ajaymur91/GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
ajaymur91/MDAPackmol
MDAnalysis wrapper around Packmol
ajaymur91/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.
ajaymur91/Non-interacting-Red-Blue
ajaymur91/nucl_chtc
nucl_chtc
ajaymur91/OMM_GMX
OpenMM TI using Gromacs input
ajaymur91/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
ajaymur91/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
ajaymur91/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
ajaymur91/opes_barrier
OPES to calculate ion dissociation barrier
ajaymur91/pg_chemprop_transfer
This package provides tools for transfer learning with chemprop
ajaymur91/sasa_correct
Effective volume by adding a correction factor to sasa
ajaymur91/SinglePointEnergy
Parmed for single point energies
ajaymur91/TEST
TEST
ajaymur91/TI_TEST
TI_test_ghost_gmx