Skip to content
View jeff231li's full-sized avatar
13 followers · 23 following

Achievements

Achievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

Achievements

Achievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

Block or report jeff231li

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 250 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse

Pinned Loading

  1. HG-GBSA-Optimization HG-GBSA-Optimization Public

    Example for running GBSA optimization targeting host-guest binding data with OpenFF-Evaluator and ForceBalance

    Jupyter Notebook 2

  2. pAPRika pAPRika Public

    Forked from GilsonLabUCSD/pAPRika

    Advanced toolkit for binding free energy calculations

    Python

  3. pseudo-hard-sphere-solvation-scripts pseudo-hard-sphere-solvation-scripts Public

    Repository containing setup and analysis scripts used in the paper investigating "high-energy" water in cucurbit[n]uril.

    Python

  4. hfe-openmm-jupyter hfe-openmm-jupyter Public

    This repository contains jupyter notebooks to calculate hydration free energies in OpenMM

    Jupyter Notebook 1

  5. ion_solvation_openmm ion_solvation_openmm Public

    Ion solvation free energy with spherical boundary conditions

    Python 6 1

  6. position_diffusion position_diffusion Public

    Position dependent diffusivity of a molecule that is under an external harmonic potential

    Python