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root/OpenMD/trunk/src/nonbonded/LJ.cpp
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Comparing branches/development/src/nonbonded/LJ.cpp (file contents):
Revision 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC

# Line 245 | Line 245 | namespace OpenMD {
245      if (!initialized_) initialize();
246      
247      map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
248 <    it = MixingMap.find( *(idat.atypes) );
248 >    it = MixingMap.find( idat.atypes );
249      
250      if (it != MixingMap.end())  {
251        
# Line 262 | Line 262 | namespace OpenMD {
262        RealType myDerivC = 0.0;
263      
264        ros = *(idat.rij) * sigmai;
265 +      
266 +      cerr << "ros = " << ros << "\n";
267        
268        getLJfunc(ros, myPot, myDeriv);
269        
# Line 278 | Line 280 | namespace OpenMD {
280          myDerivC = 0.0;        
281        }
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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