Repositories list

• Amber-Frontier-Ensemble

  Public
  Shell

  •0•0•0•0•Updated Jul 31, 2024Jul 31, 2024

• NbIT

  Public
  Jupyter Notebook

  •0•0•0•0•Updated May 16, 2024May 16, 2024

• MFM

  Public
  Mean-field model calculation

  C

  •0•0•0•0•Updated May 16, 2024May 16, 2024

• DNN

  Public
  Jupyter Notebook

  •0•0•0•0•Updated May 16, 2024May 16, 2024

• Rare-Event-Detection

  Public
  Python

  •0•0•0•0•Updated May 16, 2024May 16, 2024

• OpenMM-Slurm-Ensemble

  Public
  This repository contains the scripts/workflow components needed to launch arbitrarily large ensembles of molecular dynamics simulations with openMM (with GPUs), submitting jobs to Slurm.

  workflowmolecular-dynamicsslurm+ 1openmm

  Rich Text Format

  •0•3•0•0•Updated Mar 19, 2024Mar 19, 2024

• mmgbsa

  Public
  analysismmgbsa

  Rich Text Format

  •0•3•1•0•Updated Apr 7, 2023Apr 7, 2023

• TCF

  Public
  R

  •0•0•0•0•Updated Jul 26, 2022Jul 26, 2022

• Split_Water_Segnames

  Public
  Tcl

  •0•0•0•0•Updated Dec 12, 2021Dec 12, 2021

• mega_CV_maker

  Public
  Algorithm to identify protein distances in MD simulations that differentiate classes of ensembles

  Jupyter Notebook

  •0•0•0•0•Updated Nov 30, 2021Nov 30, 2021

• Auto-align

  Public
  Python implementation of code to align protein by weighting the most stable residues higher than more flexible ones

  Jupyter Notebook

  •0•0•0•1•Updated Nov 30, 2021Nov 30, 2021

• pH-Replica-Exchange

  Public
  0•0•0•0•Updated Sep 1, 2021Sep 1, 2021

• ECpH-MD

  Public
  Python

  •2•2•0•0•Updated Sep 1, 2021Sep 1, 2021

• GBM_analysis

  Public
  Jupyter notebook for GBM analysis of a trajectory swarm

  Jupyter Notebook

  •0•0•0•0•Updated Jul 3, 2021Jul 3, 2021