dnlbauer / WHAMLinks
An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.
☆27Updated last year
Alternatives and similar repositories for WHAM
Users that are interested in WHAM are comparing it to the libraries listed below
Sorting:
- ☆71Updated 8 months ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 3 months ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- MLP training for molecular systems☆53Updated last week
- Martini 3 small molecule database☆64Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Automatic Mutual Information Noise Omission☆15Updated 10 months ago
- Automated calculation of cavity in molecular cages☆21Updated 5 months ago
- OpenMM plugin to interface with PLUMED☆67Updated 6 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆36Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆97Updated 3 weeks ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆79Updated last week
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆41Updated 2 years ago
- ☆60Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago