ajaymur91

Computational Chemist

@procter-gambleMason, Ohio

Pinned Repositories

article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
Language:TeX00
batterydatabase
Tools for auto-generating the battery-materials database.
Language:HTML00
CLIPS
Fast estimation of ion-pairing for screening electrolytes
Language:Shell12 1 50
conda-gmx-plumed-mpi
A conda installable mpi version of gromacs patched with plumed
Language:Shell21
enhanced-sampling
Enhanced sampling methods for MD
Language:Roff9 1 00
gau2psi4
Calculation of single point energy on PSI4
Language:Python2 1 01
opls-erg
Copy of Opls-erg.ff from https://bitbucket.org/comcon1/oplsaa-erg_ff
1 1 02
PoissonSolver
3D Poisson Solver
Language:C++80
pucker-correction
Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction
Language:Shell4 1 10
Veff1
Calculate surface volume
Language:R10

ajaymur91's Repositories

ajaymur91/CLIPS
Fast estimation of ion-pairing for screening electrolytes
Language:Shell12 1 50
ajaymur91/PoissonSolver
3D Poisson Solver
Language:C++80
ajaymur91/conda-gmx-plumed-mpi
A conda installable mpi version of gromacs patched with plumed
Language:Shell21
ajaymur91/gau2psi4
Calculation of single point energy on PSI4
Language:Python2 1 01
ajaymur91/opls-erg
Copy of Opls-erg.ff from https://bitbucket.org/comcon1/oplsaa-erg_ff
1 1 02
ajaymur91/Veff1
Calculate surface volume
Language:R10
ajaymur91/article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
Language:TeX00
ajaymur91/batterydatabase
Tools for auto-generating the battery-materials database.
Language:HTML00
ajaymur91/Cheminf_ML
Cheminf_ML
Language:Python1 0
ajaymur91/ClusterSAM
Fast estimation of ion-pairing for screening battery electrolytes
Language:Shell1
ajaymur91/Coarse-Graining-Auto-encoders
ajaymur91/conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
Language:Shell0 0
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.
Language:Python
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
Language:R
ajaymur91/nucl_chtc
nucl_chtc
Language:Shell1 0
ajaymur91/OMM_GMX
OpenMM TI using Gromacs input
Language:Python0 0
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
Language:Shell1 0
ajaymur91/pg_chemprop_transfer
This package provides tools for transfer learning with chemprop
Language:Python
ajaymur91/sasa_correct
Effective volume by adding a correction factor to sasa
Language:R1 0
ajaymur91/SinglePointEnergy
Parmed for single point energies
Language:Python
ajaymur91/TEST
TEST
Language:Shell
ajaymur91/TI_TEST
TI_test_ghost_gmx
1 0