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tsoc
openmm
Commits
ce85b7f7
Commit
ce85b7f7
authored
Oct 08, 2019
by
David Dotson
Browse files
Added hartree unit.
This is of immediate need to QCEngine, in particular MolSSI/QCEngine#151
parent
a9ea2b9b
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wrappers/python/simtk/unit/unit_definitions.py
wrappers/python/simtk/unit/unit_definitions.py
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wrappers/python/simtk/unit/unit_definitions.py
View file @
ce85b7f7
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@@ -237,6 +237,8 @@ joules = joule = Unit({joule_base_unit: 1.0})
define_prefixed_units
(
joule_base_unit
,
module
=
sys
.
modules
[
__name__
])
erg_base_unit
=
ScaledUnit
(
1.0
,
dyne
*
centimeter
,
"erg"
,
"erg"
)
erg
=
ergs
=
Unit
({
erg_base_unit
:
1.0
})
hartree_base_unit
=
ScaledUnit
(
4.3597447222071e-18
,
joule_base_unit
,
"hartree"
,
"Ha"
)
hartree
=
hartrees
=
Unit
({
hartree_base_unit
:
1.0
})
# In molecular simulations, "kilojoules" are in microscopic units
# And you really only want to use kilojoules/mole.
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