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Add mass to MDAnalysis base units #5439

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d89c611
Update units.py
sici17 Jul 17, 2026
4576548
Update test_units.py
sici17 Jul 17, 2026
5113c40
Address review feedback
sici17 Sep 1, 2026
37ebeaf
Update package/MDAnalysis/units.py
orbeckst Sep 1, 2026
a1e370c
revert duplicated text addition
orbeckst Sep 1, 2026
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1 change: 1 addition & 0 deletions package/AUTHORS
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Original file line number Diff line number Diff line change
Expand Up @@ -284,6 +284,7 @@ Chronological list of authors
- Sai Udayagiri
- Apoorva Verma
- Aryaman Chaudhri
- Francesco Siciliani

External code
-------------
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5 changes: 4 additions & 1 deletion package/CHANGELOG
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Expand Up @@ -18,7 +18,7 @@ The rules for this file:
spyke7, talagayev, tanii1125, BradyAJohnston, hejamu, jeremyleung521,
harshitgajjela-droid, kunjsinha, aygarwal, jauy123, Dreamstick9,
ollyfutur, Amarendra22, charity-g, ParthUppal523, apoorva-01, RMeli,
raulloiscuns, Aryaman-Chaudhri
raulloiscuns, Aryaman-Chaudhri, sici17

* 2.11.0

Expand Down Expand Up @@ -76,6 +76,9 @@ Fixes
to version 5.1.0 (Issue #5145, PR #5146)
* Fixes incorrect assignment of secondary structure to proline residues in
DSSP by porting upstream PyDSSP 0.9.1 fix (Issue #4913)
* Mass (u) has been added to MDAnalysis base units and
clarified that physical constants use CODATA 2010 values
(Issue #3944, PR #5439)
Comment on lines +79 to +81

@orbeckst orbeckst Sep 1, 2026

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We add new entries at the top. Please move to directly under Fixes


Enhancements
* Added ASV benchmark for PDB trajectory reading (PR #5394)
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8 changes: 8 additions & 0 deletions package/MDAnalysis/units.py
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Expand Up @@ -47,8 +47,15 @@
charge :math:`e` :math:`1.602176565 \times 10^{-19}` As
force kJ/(mol·Å) :math:`1.66053892103219 \times 10^{-11}` J/m
speed Å/ps :math:`100` m/s
mass u :math:`1.66053892103219 \times 10^{-27}` kg
=========== ============== ===============================================

Comment thread
orbeckst marked this conversation as resolved.
MDAnalysis currently uses the NIST `CODATA 2010`_ values for physical constants.

.. _`CODATA 2010`:
https://physics.nist.gov/cuu/Constants/ArchiveASCII/allascii_2010.txt


Implementation notes
--------------------

Expand Down Expand Up @@ -407,6 +414,7 @@ def __getitem__(self, key):
"charge": "e",
"force": "kJ/(mol*A)",
"speed": "A/ps",
"mass": "u",
}


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1 change: 1 addition & 0 deletions testsuite/MDAnalysisTests/utils/test_units.py
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Expand Up @@ -181,6 +181,7 @@ def ref():
"charge": "e",
"force": "kJ/(mol*A)",
"speed": "A/ps",
"mass": "u",
}
return ref

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