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root/OpenMD/trunk/src/nonbonded/Sticky.cpp
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Comparing trunk/src/nonbonded/Sticky.cpp (file contents):
Revision 1834 by gezelter, Tue Jan 15 16:28:42 2013 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 167 | Line 167 | namespace OpenMD {
167        RealType rbig = mixer.rbig;
168        bool isPower = mixer.isPower;
169        
170 –      cerr << rl << " " << ru << " " << rlp << " " << rup << " " << rbig << " " << w0 << " " << v0 << " " << v0p << "\n";
170        if ( *(idat.rij) <= rbig) {
171          
172          RealType r3 = *(idat.r2) * *(idat.rij);
# Line 306 | Line 305 | namespace OpenMD {
305            dspdr = 0.0;
306          }
307          
308 +
309 +
310          *(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp);
311          (*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ;
312          

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