49 skills found · Page 1 of 2
plumed / Plumed2Development version of plumed 2
openmm / Openmm PlumedOpenMM plugin to interface with PLUMED
liyigerry / Gmxmolecular dynamics simulation and analysis. 分子动力学模拟和分析。
msultan / SML CVUsing supervised machine learning to build collective variables for accelerated sampling
rebelot / Schrodinger UtilsVarious integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
Jan8be / Metadynminer.pyPython package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package for R.
Sucerquia / ASE PLUMED TutorialNo description available
giorginolab / Vmd PlumedMain code repository for the PLUMED-GUI plugin for VMD
msultan / Tf MetadynamicsUsing neural networks for enhanced sampling in computational biophysics
pamellaccar / Gromacs Plumed HremdA step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to perform replica exchanges
dlukauskis / Funnel MakerFunnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
invemichele / Masterclass 22 03Repository of the data for PLUMED Masterclass 22.3
ljocha / Gromacs Plumed DockerNo description available
luigibonati / Masterclass PlumedNo description available
helpscott / Plumed Visualization基于python的PLUMED的可视化界面开发
helloyesterday / PLUMED2 ITSThe integrated tempering sampling as a bias in PLUMED2
ajaymur91 / CLIPSFast estimation of ion-pairing for screening electrolytes
PhelanShao / Plumed2 MCP ServerPLUMED2 Smart Input Generator - An MCP-based assistant for molecular dynamics enhanced sampling configurations that automatically generates optimized PLUMED input files, supporting metadynamics, umbrella sampling, and other enhanced sampling methods with built-in syntax validation and performance optimization.
Miro-Astore / Plumed ScriptsNo description available
plumed-nest / Plumed NestThe PLUMED-NEST repository
