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tsoc
openmm
Commits
5196c351
Commit
5196c351
authored
May 05, 2010
by
Mark Friedrichs
Browse files
Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression
parent
1ae5a332
Changes
1
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-2
platforms/cuda/src/kernels/kForces.cu
platforms/cuda/src/kernels/kForces.cu
+2
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platforms/cuda/src/kernels/kForces.cu
View file @
5196c351
...
...
@@ -414,7 +414,7 @@ void kReduceGBVIBornForces_kernel()
float
ratio
=
(
gbviData
.
x
/
bornRadius
);
float
ratio3
=
ratio
*
ratio
*
ratio
;
energy
-=
gbviData
.
z
*
ratio3
;
totalForce
+=
(
3.0
f
*
gbviData
.
z
*
ratio3
)
/
bornRadius
;
// 'cavity' term
totalForce
+=
(
3.0
f
*
138.93548
*
gbviData
.
z
*
ratio3
)
/
bornRadius
;
// 'cavity' term
float
br2
=
bornRadius
*
bornRadius
;
totalForce
*=
(
1.0
f
/
3.0
f
)
*
br2
*
br2
;
...
...
@@ -422,7 +422,7 @@ void kReduceGBVIBornForces_kernel()
*
pFt
=
totalForce
;
pos
+=
gridDim
.
x
*
blockDim
.
x
;
}
cSim
.
pEnergy
[
blockIdx
.
x
*
blockDim
.
x
+
threadIdx
.
x
]
+=
energy
;
cSim
.
pEnergy
[
blockIdx
.
x
*
blockDim
.
x
+
threadIdx
.
x
]
+=
138.93548
*
energy
;
}
void
kReduceObcGbsaBornForces
(
gpuContext
gpu
)
...
...
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