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tsoc
openmm
Commits
a919f305
"plugins/amoeba/openmmapi/src/AmoebaBondForce.cpp" did not exist on "15811b7c56b65a5e94e4c7b212100b37b4de331f"
Commit
a919f305
authored
Sep 27, 2012
by
Peter Eastman
Browse files
Bug fix to using AmoebaVdwForce without a cutoff
parent
01269257
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plugins/amoeba/platforms/cuda2/src/kernels/amoebaVdwForce2.cu
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plugins/amoeba/platforms/cuda2/src/kernels/amoebaVdwForce2.cu
View file @
a919f305
...
...
@@ -38,6 +38,7 @@
real
gTau
=
epsilon
*
tau7
*
r6
*
1.12
f
*
tmp
*
tmp
;
real
termEnergy
=
epsilon
*
sigma7
*
tau7
*
((
sigma7
*
1.12
f
*
invRho
)
-
2.0
f
);
real
deltaE
=
-
7.0
f
*
(
dTau
*
termEnergy
+
gTau
);
#ifdef USE_CUTOFF
if
(
r
>
TAPER_CUTOFF
)
{
real
x
=
r
-
TAPER_CUTOFF
;
real
taper
=
1
+
x
*
x
*
x
*
(
TAPER_C3
+
x
*
(
TAPER_C4
+
x
*
TAPER_C5
));
...
...
@@ -45,6 +46,7 @@
deltaE
=
termEnergy
*
dtaper
+
deltaE
*
taper
;
termEnergy
*=
taper
;
}
#endif
tempEnergy
+=
(
includeInteraction
?
termEnergy
:
0
);
dEdR
-=
(
includeInteraction
?
deltaE
*
invR
:
0
);
}
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