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tsoc
openmm
Commits
3e47d824
Commit
3e47d824
authored
Sep 11, 2014
by
peastman
Browse files
Reversed a change that didn't help
parent
4b5b08af
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platforms/cuda/src/kernels/coulombLennardJones.cu
platforms/cuda/src/kernels/coulombLennardJones.cu
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platforms/cuda/src/kernels/coulombLennardJones.cu
View file @
3e47d824
...
...
@@ -19,7 +19,7 @@ if ((!isExcluded && r2 < CUTOFF_SQUARED) || needCorrection) {
if
(
needCorrection
)
{
// Subtract off the part of this interaction that was included in the reciprocal space contribution.
if
(
1
.0
f
-
erfcAlphaR
>
1e-6
f
)
{
if
(
1
-
erfcAlphaR
>
1e-6
)
{
real
erfAlphaR
=
ERF
(
alphaR
);
// Our erfc approximation is not accurate enough when r is very small, which happens with Drude particles.
tempForce
=
-
prefactor
*
(
erfAlphaR
-
alphaR
*
expAlphaRSqr
*
TWO_OVER_SQRT_PI
);
tempEnergy
+=
-
prefactor
*
erfAlphaR
;
...
...
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