Fix Docker build

[daico007]

PR Summary:

Another attempt to fix Dockerfile, based on https://github.com/GOMC-WSU/MoSDeF-GOMC/pull/74.

PR Checklist

---

• [ ] Includes appropriate unit test(s)
• [ ] Appropriate docstring(s) are added/updated
• [ ] Code is (approximately) PEP8 compliant
• [ ] Issue(s) raised/addressed?

[codecov[bot]]

Codecov Report

All modified lines are covered by tests :white_check_mark:

Comparison is base (9d7367f) 87.13% compared to head (91444c0) 87.13%.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #1147 +/- ## ======================================= Coverage 87.13% 87.13% ======================================= Files 62 62 Lines 6457 6457 ======================================= Hits 5626 5626 Misses 831 831 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.