samuelymei / freeenergy
☆37Updated 3 months ago
Alternatives and similar repositories for freeenergy:
Users that are interested in freeenergy are comparing it to the libraries listed below
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- ☆34Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week
- ☆61Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 7 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Martini 3 small-molecule database☆56Updated 4 months ago
- QM/MM Study Group☆13Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- Repository of the data for PLUMED Masterclass 22.3☆12Updated 6 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 8 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago
- MLP training for molecular systems☆41Updated last month
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆13Updated 2 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 10 years ago
- ☆9Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆13Updated 2 years ago
- ☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆62Updated last year
- Automated calculation of cavity in molecular cages☆18Updated this week
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- ☆27Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆36Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago