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Commit a919f305 authored by Peter Eastman's avatar Peter Eastman
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Bug fix to using AmoebaVdwForce without a cutoff

parent 01269257
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plugins/amoeba/platforms/cuda2/src/kernels/amoebaVdwForce2.cu
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...@@ -38,6 +38,7 @@ ...@@ -38,6 +38,7 @@
real gTau = epsilon*tau7*r6*1.12f*tmp*tmp; real gTau = epsilon*tau7*r6*1.12f*tmp*tmp;
real termEnergy = epsilon*sigma7*tau7*((sigma7*1.12f*invRho)-2.0f); real termEnergy = epsilon*sigma7*tau7*((sigma7*1.12f*invRho)-2.0f);
real deltaE = -7.0f*(dTau*termEnergy+gTau); real deltaE = -7.0f*(dTau*termEnergy+gTau);
#ifdef USE_CUTOFF
if (r > TAPER_CUTOFF) { if (r > TAPER_CUTOFF) {
real x = r-TAPER_CUTOFF; real x = r-TAPER_CUTOFF;
real taper = 1+x*x*x*(TAPER_C3+x*(TAPER_C4+x*TAPER_C5)); real taper = 1+x*x*x*(TAPER_C3+x*(TAPER_C4+x*TAPER_C5));
...@@ -45,6 +46,7 @@ ...@@ -45,6 +46,7 @@
deltaE = termEnergy*dtaper + deltaE*taper; deltaE = termEnergy*dtaper + deltaE*taper;
termEnergy *= taper; termEnergy *= taper;
} }
#endif
tempEnergy += (includeInteraction ? termEnergy : 0); tempEnergy += (includeInteraction ? termEnergy : 0);
dEdR -= (includeInteraction ? deltaE*invR : 0); dEdR -= (includeInteraction ? deltaE*invR : 0);
} }
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