mdcourse / mdcourse.github.io
Learn molecular simulation with Python
☆11Updated 2 weeks ago
Alternatives and similar repositories for mdcourse.github.io:
Users that are interested in mdcourse.github.io are comparing it to the libraries listed below
- ☆27Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- MLP training for molecular systems☆41Updated last month
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆66Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆12Updated 5 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆26Updated last week
- Repository of the gromacstutorials webpage☆11Updated 5 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 2 months ago
- ☆20Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- ☆16Updated 2 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Automated calculation of cavity in molecular cages☆18Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- ☆10Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated 3 weeks ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆16Updated 5 months ago