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tsoc
openmm
Commits
c1bdee13
"platforms/vscode:/vscode.git/clone" did not exist on "e1a378b784ed377f9458669f358ddc021da7df92"
Commit
c1bdee13
authored
Jun 24, 2011
by
Mark Friedrichs
Browse files
Added missing Born radii switching derivative
parent
643ea90e
Changes
1
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1 changed file
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6 additions
and
5 deletions
+6
-5
platforms/cuda/src/kernels/kForces.cu
platforms/cuda/src/kernels/kForces.cu
+6
-5
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platforms/cuda/src/kernels/kForces.cu
View file @
c1bdee13
...
@@ -380,6 +380,7 @@ void kReduceGBVIBornForces_kernel()
...
@@ -380,6 +380,7 @@ void kReduceGBVIBornForces_kernel()
{
{
float
bornRadius
=
cSim
.
pBornRadii
[
pos
];
float
bornRadius
=
cSim
.
pBornRadii
[
pos
];
float4
gbviData
=
cSim
.
pGBVIData
[
pos
];
float4
gbviData
=
cSim
.
pGBVIData
[
pos
];
float
switchDeriv
=
cSim
.
pGBVISwitchDerivative
[
pos
];
float
totalForce
=
0.0
f
;
float
totalForce
=
0.0
f
;
float
*
pFt
=
cSim
.
pBornForce
+
pos
;
float
*
pFt
=
cSim
.
pBornForce
+
pos
;
...
@@ -416,7 +417,7 @@ void kReduceGBVIBornForces_kernel()
...
@@ -416,7 +417,7 @@ void kReduceGBVIBornForces_kernel()
energy
-=
gbviData
.
z
*
ratio3
;
energy
-=
gbviData
.
z
*
ratio3
;
totalForce
+=
(
3.0
f
*
gbviData
.
z
*
ratio3
)
/
bornRadius
;
// 'cavity' term
totalForce
+=
(
3.0
f
*
gbviData
.
z
*
ratio3
)
/
bornRadius
;
// 'cavity' term
float
br2
=
bornRadius
*
bornRadius
;
float
br2
=
bornRadius
*
bornRadius
;
totalForce
*=
(
1.0
f
/
3.0
f
)
*
br2
*
br2
;
totalForce
*=
(
1.0
f
/
3.0
f
)
*
br2
*
br2
*
switchDeriv
;
pFt
=
cSim
.
pBornForce
+
pos
;
pFt
=
cSim
.
pBornForce
+
pos
;
*
pFt
=
totalForce
;
*
pFt
=
totalForce
;
...
...
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