ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/ForceFieldOptions.cpp
(Generate patch)

Comparing branches/development/src/io/ForceFieldOptions.cpp (file contents):
Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC vs.
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 36 | Line 36
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).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42   #define __OPENMD_C
43   #include "io/ForceFieldOptions.hpp"
# Line 54 | Line 55 | namespace OpenMD {
55        DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
56        DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
57        DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
58 <      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
59 <      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
60 <      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
61 <      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
62 <      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
63 <      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
58 >      DefineOptionalParameter(vdw12scale, "vdW-12-scale");
59 >      DefineOptionalParameter(vdw13scale, "vdW-13-scale");
60 >      DefineOptionalParameter(vdw14scale, "vdW-14-scale");
61 >      DefineOptionalParameter(electrostatic12scale, "electrostatic-12-scale");
62 >      DefineOptionalParameter(electrostatic13scale, "electrostatic-13-scale");
63 >      DefineOptionalParameter(electrostatic14scale, "electrostatic-14-scale");
64 >
65 >      // DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
66 >      // DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
67 >      // DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
68 >      // DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0);
69 >      // DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0);
70 >      // DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
71        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
72        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
73        DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines