apallath / WHAMLinks
Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
☆21Updated last year
Alternatives and similar repositories for WHAM
Users that are interested in WHAM are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Python program for modelling and simulating polymers.☆39Updated last week
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- MLP training for molecular systems☆55Updated 3 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- ☆61Updated 5 months ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 2 weeks ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- ☆19Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆30Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Automated calculation of cavity in molecular cages☆23Updated 3 weeks ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆20Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆28Updated 3 years ago
- Learn molecular simulation with Python☆16Updated last year