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  1. Ion solvation free energy with spherical boundary conditions

    Python 1 1

  2. A collection of useful scripts (pre- and post-processing) because I keep forgetting where I kept them

    Jupyter Notebook 1

  3. Calculate the osmotic pressure of NaCl using the OpenMM simulation engine

    Python 1

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


  5. My Udacity CPP-nanodegree Capstone project


  6. Forked from slochower/pAPRika

    Advanced toolkit for binding free energy calculations


293 contributions in the last year

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Activity overview

Contribution activity

October 2020

Created a pull request in slochower/pAPRika that received 7 comments

NAMD+Colvars support and improvement for all simulation classes

This PR adds support for Colvars restraints, which is used in both NAMD and LAMMPS. The API for the Colvars class is analogous to the Plumed class.…

+3,796 −491 7 comments

Created an issue in openforcefield/openff-evaluator that received 3 comments

Getting Attribute error when running host-guest calculations on PBS

I'm running into a problem when I run Evaluator on a cluster with PBS for the pAPRika host-guest calculations. I checked the working folder and Eva…


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