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Comparing branches/development/src/nonbonded/MAW.cpp (file contents):
Revision 1664 by gezelter, Tue Nov 22 14:37:41 2011 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <stdio.h>
# Line 173 | Line 174 | namespace OpenMD {
174          myDerivC = 0.0;
175        } else if (idat.shiftedForce) {
176          myPotC = D_e * (expfnc2C - 2.0 * expfncC);
177 <        myDerivC  = 2.0 * D_e * beta * (expfnc2C - expfnc2C);
177 >        myDerivC  = 2.0 * D_e * beta * (expfncC - expfnc2C);
178          myPotC += myDerivC * ( *(idat.rij)  -  *(idat.rcut) );
179        } else {
180          myPotC = 0.0;
# Line 184 | Line 185 | namespace OpenMD {
185        RealType y = r.y();
186        RealType z = r.z();
187        RealType x2 = x * x;
187 –      RealType y2 = y * y;
188        RealType z2 = z * z;
189  
190        RealType r3 = *(idat.r2) *  *(idat.rij) ;

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