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Comparing trunk/src/primitives/Inversion.cpp (file contents):
Revision 1389 by gezelter, Tue Oct 21 18:23:31 2008 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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 "primitives/Inversion.hpp"
43  
44 < namespace oopse {
44 > namespace OpenMD {
45  
46    Inversion::Inversion(Atom *atom1, Atom *atom2, Atom *atom3,
47                         Atom *atom4, InversionType *it) :
# Line 50 | Line 50 | namespace oopse {
50    
51    void Inversion::calcForce(RealType& angle) {
52      
53 <    // In OOPSE's version of an inversion, the central atom
53 >    // In OpenMD's version of an inversion, the central atom
54      // comes first.  However, to get the planarity in a typical cosine
55      // version of this potential (i.e. Amber-style), the central atom
56      // is treated as atom *3* in a standard torsion form:
# Line 94 | Line 94 | namespace oopse {
94      f2 = dVdcosPhi * ( cross(r23, dcosdB) - cross(r31, dcosdA));
95      f3 = dVdcosPhi * cross(dcosdB, r43);
96  
97 <    // In OOPSE's version of an improper torsion, the central atom
97 >    // In OpenMD's version of an improper torsion, the central atom
98      // comes first.  However, to get the planarity in a typical cosine
99      // version of this potential (i.e. Amber-style), the central atom
100      // is treated as atom *3* in a standard torsion form:
101  
102      //  AMBER:   I - J - K - L   (e.g. K is sp2 hybridized carbon)
103 <    //  OOPSE:   I - (J - K - L)  (e.g. I is sp2 hybridized carbon)
103 >    //  OpenMD:  I - (J - K - L)  (e.g. I is sp2 hybridized carbon)
104  
105      // Confusing enough?  Good.
106  

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