Frequently Asked Questions (FAQs)

We hope these FAQs are helpful! Contact us at if you’re not finding the information you need.


  • When was the MolSSI launched?

    August 2016, funded by the National Science Foundation under Grant #ACI-1547580

  • Where is the MolSSI located?

    Near the Virginia Tech campus in Blacksburg, VA

  • What is the MolSSI's broad mandate?

    The Molecular Sciences Software Institute is designed to serve and enhance the software development efforts of the broad field of computational molecular science (CMS) – a broad domain that includes quantum chemistry, computational materials science, and biomolecular simulation.  The MolSSI’s goal is to enable molecular scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp.

  • What are the MolSSI's primary activities?
    • Software infrastructure development
    • Software workshops
    • Software Fellowship program
    • Software education
    • Engaging underrepresented groups
    • Engaging industry and national laboratories
    • International engagement
  • Might there be sabbatical opportunities with the MolSSI?

    Yes!  Send your inquiry to

  • Can I list external job opportunities in the molecular sciences with the MolSSI?

    Yes! Send your inquiry to  See:


  • What does the MolSSI do in terms of educational outreach?

    MolSSI organizes summer schools, targeted workshops, high school and undergraduate training programs, and online resources and classes to provide current and future CMS students with a modern and complete set of programming skills.  For more information, visit

  • I am an undergraduate just starting with computational chemistry research. What MolSSI resources would be helpful to me?

    If you are new to computational chemistry research, check out our Getting Started in Computational Chemistry page, which has a curated list of tutorials of important topics you will need to get started in research.  If you are also new to programming, check out the Python Data and Scripting workshop.  This online, self-paced workshop will introduce you to key concepts in python programming with computational chemistry relevant examples.

  • I am a student with some programming experience. What MolSSI resources would be useful for me?

    Our beginning programming training, the Python Data and Scripting workshop, may still have some useful resources for you.  In particular, the modules about testing and version control introduce you to some best practices you might not already be using in your code.  If you have mastered those concepts, you are probably ready to dive into the Best Practices workshop.  This workshop will take you from just knowing how to program to being able to write documented, maintainable code as part of a team.

  • Does MOlSSI have resources to teach me how to use specific computational chemistry software practices?

    At this time, MolSSI does not have resources that focus on particular software packages.  We may work with our Code Community Partners to develop such resources in the future.

  • I already have a lot of programming and software development experience. What MolSSI resources would be useful to me?

    MolSSI Education has resources on many topics for people with a variety of experience levels.  Depending on what type of work you do, the Object Oriented Programming workshop or the Parallel Programming workshop might be helpful to you.  You can find all of MolSSI’s educational resources on the Resource page

  • Who is the education lead for the MolSSI?

Community Code Partners

  • What do the Community Code Partners do?

    Our community code partners are developers of computational molecular science software packages who work with us on standards, training, and infrastructure.

  • How do I engage with the MolSSI as a Community Code Partner?

    Reach out to us at

  • What is the MolSSI Associates Program?

    Launched in May 2019, the MolSSI Associates Program recognizes members of the MS community and others who have made significant contributions to the MolSSI’s efforts are engaged with the Software Scientist team in their development projects.


  • What should I stress in a workshop proposal submission?

    (1) The relevance of the proposed workshop topic to the Institute’s goals; (2) the breadth of the impact across the molecular sciences; and (3) the strength and diversity of the participant list.

  • With COVID-19, if I am unable to hold my workshop as planned, can I do so the following year?

    Yes you can. Just contact us with your concerns.

  • Does my workshop have to be held at the MolSSI or even in the U.S.?

    While we are well equipped to host your workshop at MolSSI HQ, workshops can be held anywhere that would best serve your target community.

  • Who can help me with planning logistics?

    We can either do this in-house, or in cases where you want to charge a nominal registration fee to help offset charges that NSF funding cannot cover (e.g., alcohol), we will enlist the services of Virginia Tech’s Office of Continuing and Professional Education to help with planning and billing.

  • Are there restrictions on how I use my funds?

    There are.  We must adhere to federally mandated per diem rates (on both food and lodging). Alcohol cannot be purchased.

  • Can the MolSSI handle travel arrangements for speakers if I wish to use my funding that way?

    Yes. We can arrange for speaker travel with our trusted travel agency who bills us directly.

  • What other restrictions should I be aware of?

    Federal (and VT) guidelines are pretty specific regarding full travel reimbursements for attendees “who are not providing a service to the university,” e.g., as an invited speaker, instructor, or similar. Therefore, for example, students who attend a workshop for learning purposes would be taxed on their reimbursement.  We’ll work with you on this.

Software Fellowships

  • What will my fellowship cover in terms of costs?

    Stipend, tuition, and fees.  Health insurance is not covered.

  • Do I have to reapply or will my application roll over to the next cycle?

    You have to reapply since you would likely want to implement some updates to your application based on the feedback you received.

  • Do I have to be a U.S. citizen to apply?

    No. We welcome applications from any qualified student or postdoc based at a U.S. institution!

  • Can I be a U.S. citizen studying abroad?

    No. you must be studying/working in the U.S.

  • When are the Software Best Practices Bootcamps offered?

    Typically in January/February and July/August; you will arrive in Blacksburg on Sunday, and head home on the following Friday. All associated costs are reimbursable (minus a dinner or two).

If there are other questions you’d like to see answered, please contact us!