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Commit 588e5540 authored by Peter Eastman's avatar Peter Eastman
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Bug fix

parent e9a2857a
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Showing with 2 additions and 2 deletions
platforms/cuda/src/CudaKernels.cpp
View file @ 588e5540
...@@ -1677,7 +1677,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon ...@@ -1677,7 +1677,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
paramsDefines["INCLUDE_EWALD"] = "1"; paramsDefines["INCLUDE_EWALD"] = "1";
paramsDefines["EWALD_SELF_ENERGY_SCALE"] = cu.doubleToString(ONE_4PI_EPS0*alpha/sqrt(M_PI)); paramsDefines["EWALD_SELF_ENERGY_SCALE"] = cu.doubleToString(ONE_4PI_EPS0*alpha/sqrt(M_PI));
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
ewaldSelfEnergy += baseParticleParamVec[i].x*baseParticleParamVec[i].x*ONE_4PI_EPS0*alpha/sqrt(M_PI); ewaldSelfEnergy -= baseParticleParamVec[i].x*baseParticleParamVec[i].x*ONE_4PI_EPS0*alpha/sqrt(M_PI);
// Create the reciprocal space kernels. // Create the reciprocal space kernels.
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 588e5540
...@@ -1667,7 +1667,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb ...@@ -1667,7 +1667,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
paramsDefines["INCLUDE_EWALD"] = "1"; paramsDefines["INCLUDE_EWALD"] = "1";
paramsDefines["EWALD_SELF_ENERGY_SCALE"] = cl.doubleToString(ONE_4PI_EPS0*alpha/sqrt(M_PI)); paramsDefines["EWALD_SELF_ENERGY_SCALE"] = cl.doubleToString(ONE_4PI_EPS0*alpha/sqrt(M_PI));
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
ewaldSelfEnergy += baseParticleParamVec[i].x*baseParticleParamVec[i].x*ONE_4PI_EPS0*alpha/sqrt(M_PI); ewaldSelfEnergy -= baseParticleParamVec[i].x*baseParticleParamVec[i].x*ONE_4PI_EPS0*alpha/sqrt(M_PI);
// Create the reciprocal space kernels. // Create the reciprocal space kernels.
......
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