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tsoc
openmm
Commits
d6cca390
Unverified
Commit
d6cca390
authored
May 19, 2023
by
Peter Eastman
Committed by
GitHub
May 19, 2023
Browse files
Added eV as an energy unit (#4074)
parent
b4c54303
Changes
1
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1 changed file
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3 additions
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1 deletion
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-1
wrappers/python/openmm/unit/unit_definitions.py
wrappers/python/openmm/unit/unit_definitions.py
+3
-1
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wrappers/python/openmm/unit/unit_definitions.py
View file @
d6cca390
...
@@ -7,7 +7,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
...
@@ -7,7 +7,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-202
0
Stanford University and the Authors.
Portions copyright (c) 2012-202
3
Stanford University and the Authors.
Authors: Christopher M. Bruns
Authors: Christopher M. Bruns
Contributors: Peter Eastman
Contributors: Peter Eastman
...
@@ -241,6 +241,8 @@ erg_base_unit = ScaledUnit(1.0, dyne * centimeter, "erg", "erg")
...
@@ -241,6 +241,8 @@ erg_base_unit = ScaledUnit(1.0, dyne * centimeter, "erg", "erg")
erg
=
ergs
=
Unit
({
erg_base_unit
:
1.0
})
erg
=
ergs
=
Unit
({
erg_base_unit
:
1.0
})
hartree_base_unit
=
ScaledUnit
(
4.3597447222071e-18
,
joule
,
"hartree"
,
"Ha"
)
hartree_base_unit
=
ScaledUnit
(
4.3597447222071e-18
,
joule
,
"hartree"
,
"Ha"
)
hartree
=
hartrees
=
Unit
({
hartree_base_unit
:
1.0
})
hartree
=
hartrees
=
Unit
({
hartree_base_unit
:
1.0
})
ev_base_unit
=
ScaledUnit
(
1.602176634e-19
,
joule
,
"electron volt"
,
"eV"
)
ev
=
Unit
({
ev_base_unit
:
1.0
})
# In molecular simulations, "kilojoules" are in microscopic units
# In molecular simulations, "kilojoules" are in microscopic units
# And you really only want to use kilojoules/mole.
# And you really only want to use kilojoules/mole.
...
...
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