rmcgibbo / mullermsm
Markov State Models on the Muller potential: a MSMBuilder Tutorial
☆12Updated 11 years ago
Alternatives and similar repositories for mullermsm:
Users that are interested in mullermsm are comparing it to the libraries listed below
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 8 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆37Updated last year
- MLP training for molecular systems☆43Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- 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
- ☆61Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆16Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆14Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 6 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Collective variables by artificial neural networks☆9Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- ☆64Updated last week
- Molecular simulation toolkit☆14Updated last month