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root/OpenMD/branches/development/src/nonbonded/LJ.cpp
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Comparing branches/development/src/nonbonded/LJ.cpp (file contents):
Revision 1579 by gezelter, Thu Jun 9 20:26:29 2011 UTC vs.
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC

# Line 282 | Line 282 | namespace OpenMD {
282  
283        cerr << "myPot =  " << myPot << "\n";
284        cerr << "myPotC =  " << myPotC << "\n";
285 +      cerr << "myDerivC = " << myDerivC << "\n";
286        cerr << "epsilon =  " << epsilon << "\n";
287        cerr << "vdwm =  " << *(idat.vdwMult) << "\n";
288 +      cerr << "sw = " << *(idat.sw) << "\n";
289        RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC);
290        *(idat.vpair) += pot_temp;
291        
292        RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv -
293 <                                                             myDerivC)*sigmai;
293 >                                                                myDerivC)*sigmai;
294        
295        (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
296        *(idat.f1) = *(idat.d) * dudr / *(idat.rij);

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