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Commit effb1f57 authored by Peter Eastman's avatar Peter Eastman
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Support multipoles with polarization set to 0

parent 9480ec98
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plugins/amoeba/platforms/cuda/src/kernels/multipoleElectrostatics.cu
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...@@ -107,9 +107,9 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has ...@@ -107,9 +107,9 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
real dmp = atom1.damp*atom2.damp; real dmp = atom1.damp*atom2.damp;
real a = min(atom1.thole, atom2.thole); real a = min(atom1.thole, atom2.thole);
real u = fabs(dmp) > 1.0e-5f ? r/dmp : 1e10f; real u = r/dmp;
real au3 = a*u*u*u; real au3 = fabs(dmp) > 1.0e-5f ? a*u*u*u : 0;
real expau3 = au3 < 50 ? EXP(-au3) : 0; real expau3 = fabs(dmp) > 1.0e-5f ? EXP(-au3) : 0;
real a2u6 = au3*au3; real a2u6 = au3*au3;
real a3u9 = a2u6*au3; real a3u9 = a2u6*au3;
// Thole damping factors for energies // Thole damping factors for energies
......
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