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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 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC vs.
Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC

# Line 261 | Line 261 | namespace OpenMD {
261        RealType myDeriv = 0.0;
262        RealType myDerivC = 0.0;
263      
264 <      ros = *(idat.rij) * sigmai;
265 <      
266 <      cerr << "ros = " << ros << "\n";
264 >      ros = *(idat.rij) * sigmai;    
265        
266        getLJfunc(ros, myPot, myDeriv);
267        
# Line 280 | Line 278 | namespace OpenMD {
278          myDerivC = 0.0;        
279        }
280  
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";
281        RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC);
282        *(idat.vpair) += pot_temp;
283        
284        RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv -
285 <                                                                myDerivC)*sigmai;
286 <      
295 <      (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
285 >                                                                myDerivC)*sigmai;      
286 >      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
287        *(idat.f1) = *(idat.d) * dudr / *(idat.rij);
288      }
289      return;

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