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tsoc
openmm
Commits
1b56ffd8
Commit
1b56ffd8
authored
Jul 08, 2010
by
Peter Eastman
Browse files
Fixed bug that caused some interactions to be incorrectly excluded from Born sum
parent
1e37d91b
Changes
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platforms/opencl/src/kernels/gbsaObc_default.cl
platforms/opencl/src/kernels/gbsaObc_default.cl
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platforms/opencl/src/kernels/gbsaObc_default.cl
View file @
1b56ffd8
...
...
@@ -70,7 +70,7 @@ void computeBornSum(__global float* global_bornSum, __global float4* posq, __glo
float
r
=
RECIP
(
invR
)
;
float2
params2
=
(
float2
)
(
localData[baseLocalAtom+j].radius,
localData[baseLocalAtom+j].scaledRadius
)
;
float
rScaledRadiusJ
=
r+params2.y
;
if
((
j
!=
tgx
)
&&
(
params1.x
<
rScaledRadiusJ
))
{
if
((
j
+baseLocalAtom
!=
tgx
)
&&
(
params1.x
<
rScaledRadiusJ
))
{
float
l_ij
=
RECIP
(
max
(
params1.x,
fabs
(
r-params2.y
)))
;
float
u_ij
=
RECIP
(
rScaledRadiusJ
)
;
float
l_ij2
=
l_ij*l_ij
;
...
...
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