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Pinned repositories

  1. Hv1

    Free energy perturbation calculations for Hv1 protein

    Jupyter Notebook

  2. misc

    Miscellaneous scripts for research / data analysis using Python, OpenEye Python Toolkit, VMD/Tcl, or Grace.


  3. off_psi4

    Quanformer is a Python-based pipeline for generating conformers, preparing quantum mechanical (QM) calculations, and processing QM results for a set of molecules and their conformers. *** This repo…

    Jupyter Notebook 1 3

  4. permeability

    Adaptive biasing force (ABF) & umbrella sampling (US) simulations to calculate membrane permeability

    Jupyter Notebook 1

  5. MobleyLab/off-ffcompare

    Compare molecular structures after energy minimization in various force fields.

    Python 3 4

  6. MobleyLab/off_nitrogens

    Exploring the planar or pyramidal nature of conjugated nitrogens

    Python 1

510 contributions in the last year

Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mon Wed Fri
Activity overview
Contributed to vtlim/off_psi4, vtlim/Hv1, vtlim/misc and 5 other repositories

Contribution activity

February 2019

3 contributions in private repositories Feb 13

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