Merge pull request #1647 from peastman/polarizationzero

Support multipoles with polarization set to 0

Merge pull request #1647 from peastman/polarizationzero
Support multipoles with polarization set to 0
5f509089 · peastman · GitHub · 9480ec98 · effb1f57 · 5f509089
Commit 5f509089 authored Oct 24, 2016 by peastman Committed by GitHub Oct 24, 2016
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plugins/amoeba/platforms/cuda/src/kernels/multipoleElectrostatics.cu ...eba/platforms/cuda/src/kernels/multipoleElectrostatics.cu +3 -3

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--- a/plugins/amoeba/platforms/cuda/src/kernels/multipoleElectrostatics.cu
+++ b/plugins/amoeba/platforms/cuda/src/kernels/multipoleElectrostatics.cu
@@ -107,9 +107,9 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has

    real dmp = atom1.damp*atom2.damp;
    real a = min(atom1.thole, atom2.thole);
-    real u = fabs(dmp) > 1.0e-5f ? r/dmp : 1e10f;
-    real au3 = a*u*u*u;
-    real expau3 = au3 < 50 ? EXP(-au3) : 0;
+    real u = r/dmp;
+    real au3 = fabs(dmp) > 1.0e-5f ? a*u*u*u : 0;
+    real expau3 = fabs(dmp) > 1.0e-5f ? EXP(-au3) : 0;
    real a2u6 = au3*au3;
    real a3u9 = a2u6*au3;
    // Thole damping factors for energies