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root/OpenMD/trunk/src/nonbonded/MAW.cpp
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Comparing trunk/src/nonbonded/MAW.cpp (file contents):
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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).          
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   */
# Line 174 | 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;

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