| Name | Version | Summary | date |
| aton |
0.0.7 |
The Ab-iniTiO & Neutron research toolbox, or Aton, provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science. |
2025-01-27 17:03:54 |
| aimmd |
0.9.1.dev1 |
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to effciently sampleand understand rare transition events. |
2025-01-21 12:42:46 |
| thotpy |
5.5.1 |
The Text enHancement & Optimization for scienTific research with Python, or just ThothPy, allows you to create, modify and analyze all kinds of text files, with a special focus on (but not limited to) ab-initio calculations. |
2025-01-07 16:24:48 |
| torch-pme |
0.1.0 |
Particle-mesh based calculations of long-range interactions in PyTorch |
2024-12-05 18:37:47 |
| waterdynamics |
1.2.0 |
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules. |
2024-11-25 18:37:13 |
| GEMDAT |
1.5.1 |
Generalized Molecular Dynamics Analysis Tool |
2024-11-25 11:13:42 |
| mdahole2 |
0.5.0 |
A Python interface for the HOLE suite tools to analyze an ion channel pore or transporter pathway as a function of time or arbitrary order parameters. |
2024-11-23 00:20:34 |
| pathsimanalysis |
1.2.0 |
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances. |
2024-11-23 00:19:30 |
| fhi-vibes |
1.1.0 |
Fritz Haber Institute Vibrational Simulations |
2024-11-19 18:58:57 |
| mdigest |
0.1.9 |
Best practices made easy for analysis of correlated motions from molecular dynamics simulations. |
2024-10-14 23:06:26 |
| alchemlyb |
2.4.1 |
the simple alchemistry library |
2024-09-19 18:16:42 |
| GromacsWrapper |
0.9.1 |
A Python wrapper around the GROMACS tools. |
2024-09-19 01:46:03 |
| lammps-step |
2024.8.22 |
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code. |
2024-08-22 14:42:54 |
| mddatasetbuilder |
1.3.10 |
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically. |
2024-08-05 19:41:07 |
| emc-pypi |
2024.8.1.post1 |
Python interface for the Enhanced Monte Carlo (EMC) package |
2024-07-28 22:42:51 |
| bemm-gen |
2024.7.26 |
Biomolecular Environment Mimicking Model GENerator |
2024-07-26 01:56:10 |
| cemm-gen |
2024.7.23 |
Cellular Environment Mimicking Model GENerator |
2024-07-22 07:34:53 |
| pymatgen-analysis-diffusion |
2024.7.15 |
Pymatgen add-on for diffusion analysis. |
2024-07-15 17:35:09 |
| gmxpy |
0.0.5 |
Wrapping GROMACS by Python for me |
2024-05-11 09:06:34 |
| ConservedWaterSearch |
0.4.1 |
Conserved water search is a tool for finding conserved water molecules from MD trajectories. |
2024-05-11 01:35:20 |