--- trunk/OOPSE-4/forceFields/DUFF2.frc	2005/03/09 17:28:11	2096
+++ trunk/OOPSE-4/forceFields/DUFF2.frc	2005/05/18 19:06:22	2232
@@ -14,6 +14,7 @@ O_TIP3P		15.9994			
 SSD1            18.0153 
 SSD_E           18.0153
 SSD_RF          18.0153
+TAP		18.0153
 O_TIP3P		15.9994			
 O_TIP4P		15.9994
 O_TIP5P		15.9994	
@@ -34,7 +35,7 @@ He		4.002602	
 TB3		28.06		
 TE3		30.08	
 H		1.00794		
-He		4.002602	
+He		4.002602
 C		12.0107		
 N		14.00674	
 O		15.9994		
@@ -44,7 +45,9 @@ Kr		83.80		
 Cl		35.4527		
 Ar		39.948		
 Br		79.904		
-Kr		83.80		
+Kr		83.80
+U 		1.00
+GB		48.0428		
 end AtomTypes
 
 begin DirectionalAtomTypes
@@ -53,15 +56,23 @@ HEAD		1125	1125	250
 SSD1		1.7696	0.6145	1.1550  
 SSD_E		1.7696	0.6145	1.1550  
 SSD_RF		1.7696	0.6145	1.1550  
+TAP		1.7696  0.6145  1.1550
 HEAD		1125	1125	250
+GB		86.477	86.477	0
 end DirectionalAtomTypes                    
-                   	
+
+begin GayBerneAtomTypes
+//Name	Sigma   12b_ratio	eps     eps_ratio	mu      nu             
+GB 	3.35    2.074626866	1.31713 	.178317250385	2.0	1.0
+end GayBerneAtomTypes                 	
+
 begin LennardJonesAtomTypes
 //Name	epsilon			sigma	
 SSD	  0.152			3.051					
 SSD1      0.152                 3.016 
 SSD_E	  0.152	                3.035
-SSD_RF    0.152                 3.019 
+SSD_RF    0.152                 3.019
+TAP	  0.152			3.035 
 O_TIP3P   0.1521                3.15061 
 O_TIP4P   0.1550                3.15365 
 O_TIP5P   0.16                  3.12   
@@ -89,7 +100,8 @@ Kr	  0.32590340268		3.83	              
 Cl	  0.344781953445	3.35
 Ar	  0.238068461226	3.41
 Br	  0.511111921764	3.54
-Kr	  0.32590340268		3.83	              
+Kr	  0.32590340268		3.83
+U	  1.0			1.0
 end LennardJonesAtomTypes
 
 begin ChargeAtomTypes
@@ -108,25 +120,43 @@ begin MultipoleAtomTypes
 end ChargeAtomTypes
 
 begin MultipoleAtomTypes
-//only support up tp quadrupole.
-//possible format:
-// name d theta phi psi dipole_moment
-// name s theta phi psi dipole_moment splitdipole_distance
-// name q theta phi psi Qxx Qyy Qzz
-// name dq theta phi psi dipole_moment Qxx Qyy Qzz
-// name sq theta phi psi dipole_moment splitdipole_distance Qxx Qyy Qzz
-// euler angles are given in units of degree
-// dipoles are given in units of Debye
-// split dipole distances are given in units of Angstrom
-// quadrupoles are given in units of
+// OOPSE currently only supports charge-charge, charge-dipole, 
+// dipole-dipole, and charge-quadrupole interactions.
+// Dipoles may be either traditional point-dipoles or split-dipoles.
+// possible formats for a multipolar atom type are:
 //
-SSD_E   d       0.0     0.0     0.0     2.42
-SSD_RF  d       0.0     0.0     0.0     2.48
-SSD     d       0.0     0.0     0.0     2.35
-SSD1    d       0.0     0.0     0.0     2.35
-CE      d       0.0     0.0     0.0     1.693
-CK      d       0.0     0.0     0.0     2.478
-HDP     s       0.0     0.0     0.0     20.6    4.63
+// Point-dipoles:
+// name d phi theta psi dipole_moment
+//
+// Split-dipoles:
+// name s phi theta psi dipole_moment splitdipole_distance
+//
+// Point-Quadrupoles:
+// name q phi theta psi Qxx Qyy Qzz
+//
+// Atoms with both dipole and quadrupole moments:
+// name dq phi theta psi dipole_moment Qxx Qyy Qzz
+//
+// Atoms with both split dipoles and quadrupole moments:
+// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
+//
+// Euler angles are given in zxz convention in units of degrees.
+//
+// Charges are given in units of electrons.
+//
+// Dipoles are given in units of Debyes.
+//
+// Split dipole distances are given in units of Angstroms.
+//  
+// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
+//                                                           esu centi-barn)
+//
+SSD_E   dq       0.0     0.0     0.0     2.42  -1.682  1.762  -0.08
+SSD_RF  dq       0.0     0.0     0.0     2.48  -1.682  1.762  -0.08
+SSD     dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
+SSD1    dq       0.0     0.0     0.0     2.35  -1.682  1.762  -0.08
+TAP	dq       0.0     0.0     0.0     2.42  -1.682  1.762  -0.08
+//HDP     s       0.0     0.0     0.0     20.6    4.63
 end MultipoleAtomTypes
 
 begin StickyAtomTypes
@@ -137,6 +167,10 @@ end StickyAtomTypes
 SSD1	0.07715	3.6613		3.6613	2.75	  3.35	2.75	4.0
 end StickyAtomTypes
 
+begin StickyPowerAtomTypes
+//name w0	v0 (kcal/mol)   v0p	rl (Ang)  ru	rlp	rup
+TAP	0.075	8.0		0.0	2.75	  3.75	2.75	3.25
+end StickyPowerAtomTypes
 
 begin BondTypes