C++ implementation of metadynamics simulation on a potential energy surface
-
Updated
Jan 13, 2019 - C++
C++ implementation of metadynamics simulation on a potential energy surface
Additional plumed plugins
Permutationally invariant networks for enhanced sampling (PINES)
These are codes of toy physics models that contain building blocks for understanding the concept behind EVCCPMC
Input files for self-rbfe
Code and example notebook demostrating usage of Tangent Space Least Adaptive Clustering algorithm for molecular dynamics simulations with known collective variables
Platform-agnostic OpenMM Forces
WESTPA modified scripts with NAMD
Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water
Deep learning for collective variables.
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
Extended Phase-Space Simulations with OpenMM
Variationally enhanced sampling for single-particle langevin dynamics with neural network bias potentials and path collective variables. Based on OpenMM + PyTorch.
A python package for simulating sampling behaviors of enhanced sampling simulations
Wrapper for LAMMPS simulation data into DLPack data structures
Files for PLUMED Masterclass-22-11
Prediction of magnesium binding sites in RNA molecules using GCMC/MD (Updated version: https://github.com/mackerell-lab/GCMC_PME)
An OpenMM plugin for slicing nonbonded interactions based on particle classification
Useful Collective Variables for OpenMM
Add a description, image, and links to the enhanced-sampling topic page so that developers can more easily learn about it.
To associate your repository with the enhanced-sampling topic, visit your repo's landing page and select "manage topics."