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root/OpenMD/branches/development/src/nonbonded/Electrostatic.cpp
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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1750 by gezelter, Thu Jun 7 12:53:46 2012 UTC vs.
Revision 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC

# Line 578 | Line 578 | namespace OpenMD {
578        if (j_is_Charge) {
579          if (screeningMethod_ == DAMPED) {
580            // assemble the damping variables
581 <          //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
582 <          //erfcVal = res.first;
583 <          //derfcVal = res.second;
581 >          res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
582 >          erfcVal = res.first;
583 >          derfcVal = res.second;
584  
585 <          erfcVal = erfc(dampingAlpha_ * *(idat.rij));
586 <          derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
585 >          //erfcVal = erfc(dampingAlpha_ * *(idat.rij));
586 >          //derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
587  
588            c1 = erfcVal * riji;
589            c2 = (-derfcVal + c1) * riji;

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