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tbgl
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mrdna
Commits
f45ec3be
Commit
f45ec3be
authored
Jan 24, 2020
by
cmaffeo2
Browse files
Fixed sign error in geometric term for HarmonicBond
parent
2300c876
Changes
1
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Inline
Side-by-side
mrdna/model/nonbonded.py
View file @
f45ec3be
...
...
@@ -156,7 +156,7 @@ class HarmonicBond(HarmonicPotential):
with
np
.
errstate
(
divide
=
'ignore'
,
invalid
=
'ignore'
):
du
=
2
*
0.58622592
*
np
.
log
(
dr
+
self
.
r0
)
*
self
.
temperature
/
295
du
[
np
.
logical_not
(
np
.
isfinite
(
du
))]
=
0
u
=
u
-
du
u
=
u
+
du
return
u
...
...
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