The Open Force Field Initiative is seeking a talented postdoctoral fellow to work on the development of modern toolkits and new methods for building next-generation molecular mechanics force fields. The position is supported by the Open Force Field Consortium, which is administered by the Molecular Sciences Software Institute (MolSSI) and funded by an alliance of pharmaceutical and biotech companies aiming to advance the state of force fields for biomolecular simulation and design through an open collaborative effort.

The Open Force Field Initiative is a multi-investigator collaboration that aims to build new, quantitatively accurate molecular mechanics force fields supported by a modern software infrastructure, built on principles of open source, open data, and open science. More about their scientific goals and plans can be found in the Executive Summary or Open Force Field Roadmap.

Desired qualifications:

  • Experience with the theory and practice of atomistic biomolecular simulation using molecular mechanics force fields

  • Comfortable with the Python programming language

  • Exposure to modern open source software development practices (GitHub, unit tests, continuous integration)

  • Good multidisciplinary teamwork and communication skills

Bonus qualifications (nice to have, but not required!):

  • Experience with force field parameter fitting for small organic molecules

  • Experience with quantum chemical calculations in general, and psi4 in particular

  • Experience with high-performance computing clusters and/or cloud computing

  • Knowledge of organic chemistry

  • Experience with the open-source GPU-accelerated molecular simulation Python library OpenMM

  • Experience with probabilistic programming languages (e.g. PyMC, tensorflow.Probability, Pyro) and/or machine learning frameworks like TensorFlow

  • Experience with cheminformatics or computer-aided drug discovery

Location: Choice of location is flexible, with potential sites including the participating investigator laboratories: Michael K. Gilson (UCSD, La Jolla, CA), John D. Chodera (MSKCC, New York City, NY), Lee-Ping Wang (UCD, Davis, CA), David L. Mobley (UCI, Irvine, CA), or Michael R. Shirts (University of Colorado, Boulder, CO).

Appointment: The initial appointment will be for one year, with the potential for extension to multiple years to focus on other aspects of force field science and engineering. Position is pending final approval of funding.

Open Force Field Initiative: To find out more about the Open Force Field Initiative, visit


Interested candidates should send an application to with the subject line “Postdoc application” that includes:
•        a cover letter explaining your motivation, background, and qualifications for the position
•        a detailed Curriculum Vitae (including a list of publications)
•        contact information of two references