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Comparing:
trunk/src/hydrodynamics/Sphere.cpp (file contents), Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
branches/development/src/hydrodynamics/Sphere.cpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
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).                        
40   */
41  
42   #include "hydrodynamics/Sphere.hpp"
43 < #include "utils/OOPSEConstant.hpp"
43 > #include "utils/PhysicalConstants.hpp"
44   #include "math/LU.hpp"
45  
46 < namespace oopse {
46 > namespace OpenMD {
47    
48    Sphere::Sphere(Vector3d origin, RealType radius) : origin_(origin), radius_(radius){
49      
# Line 83 | Line 83 | namespace oopse {
83      Xi(4, 4) = Xirr;
84      Xi(5, 5) = Xirr;
85      
86 <    const RealType convertConstant = 6.023; //convert poise.angstrom to amu/fs
87 <    Xi *= convertConstant;
86 >    Xi *= PhysicalConstants::viscoConvert;
87      XiCopy = Xi;
88  
89      invertMatrix(XiCopy, D);
90 <    RealType kt = OOPSEConstant::kB * temperature;
91 <    D *= kt;
93 <    Xi *= OOPSEConstant::kb * temperature;
90 >    RealType kt = PhysicalConstants::kb * temperature; // in kcal mol^-1
91 >    D *= kt;  // now in angstroms^2 fs^-1  (at least for Trans-trans)
92  
93      HydroProp* hprop = new HydroProp(V3Zero, Xi, D);
94      

Comparing:
trunk/src/hydrodynamics/Sphere.cpp (property svn:keywords), Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
branches/development/src/hydrodynamics/Sphere.cpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

# Line 0 | Line 1
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