--- trunk/OOPSE-3.0/forceFields/DUFF2.frc	2005/05/05 15:06:04	2221
+++ trunk/OOPSE-3.0/forceFields/DUFF2.frc	2005/10/12 21:00:11	2359
@@ -9,26 +9,29 @@ CH		13.02		
 CH4		16.05		
 CH3		15.04		
 CH2		14.03		
-CH		13.02		
+CH		13.02
+DIP             9.00764		
 SSD		18.0153		
 SSD1            18.0153 
 SSD_E           18.0153
 SSD_RF          18.0153
 TAP		18.0153
+O_DIP3P		15.9994			
 O_TIP3P		15.9994			
 O_TIP4P		15.9994
-O_TIP4P-Ew	15.9994
+O_TIP4P-Ew      15.9994
 O_TIP5P		15.9994	
 O_SPCE		15.9994
 O_SPC		15.9994	
+H_DIP3P		1.0079
 H_TIP3P		1.0079
 H_TIP4P		1.0079
-H_TIP4P-Ew	1.0079
+H_TIP4P-Ew      1.0079
 H_TIP5P		1.0079
 H_SPCE		1.0079
 H_SPC		1.0079
 EP_TIP4P	0.0
-EP_TIP4P-Ew	0.0
+EP_TIP4P-Ew     0.0
 EP_TIP5P	0.0
 HEAD		196		
 TB1		14.03		
@@ -38,7 +41,7 @@ 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		
@@ -46,42 +49,54 @@ Ar		39.948		
 Ne		20.1797		
 S		32.066		
 Cl		35.4527		
+Cl-		35.4527
+Na+		22.98977
 Ar		39.948		
 Br		79.904		
-Kr		83.80	
-Cl-		35.4527
-Na+		22.9898
+Kr		83.80
+U 		1.00
+GB		48.0428		
 end AtomTypes
 
 begin DirectionalAtomTypes
 //Name		I_xx	I_yy	I_zz	(All moments in (amu*Ang^2)
+H_DIP3P         0       0       0
+DIP             0.8202  0.8202  0
 SSD		1.7696	0.6145	1.1550  
 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  
+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	
+//Name	epsilon			sigma	
+DIP             0.038025        3.12
 SSD	  	0.152		3.051					
-SSD1		0.152           3.016 
-SSD_E		0.152	        3.035
-SSD_RF    	0.152           3.019 
-TAP		0.152	        3.035
+SSD1      	0.152           3.016 
+SSD_E	 	0.152	        3.035
+SSD_RF    	0.152           3.019
+TAP	  	0.152		2.9 
+O_DIP3P   	0.1521          3.15061 
 O_TIP3P   	0.1521          3.15061 
 O_TIP4P   	0.1550          3.15365 
-O_TIP4P-Ew	0.16275         3.16435 
+O_TIP4P-Ew      0.16275         3.16435
 O_TIP5P   	0.16            3.12   
-O_SPCE   	0.15532         3.16549
+O_SPCE    	0.15532         3.16549
 O_SPC     	0.15532         3.16549
 CH4       	0.279           3.73
 CH3       	0.185           3.75
 CH2       	0.0866          3.95
-CH        	0.0189          4.68
+CH       	0.0189          4.68
 HEAD	  	0.185		0.75					
-TB1	  	0.0866		4.0     		         
+TB1		0.0866		4.0     		         
 TE1	  	0.185		4.0     		             
 TB2	  	0.25		6.0     		             
 TE2	  	0.5		6.0     		             
@@ -96,29 +111,31 @@ Ar	  	0.238068461226	3.41
 Ne	  	0.09339914589	2.72
 S	  	0.36366050421	3.52
 Cl	  	0.344781953445	3.35
+Cl-		0.100		4.445
+Na+		0.118		2.579
 Ar	  	0.238068461226	3.41
 Br	  	0.511111921764	3.54
 Kr	  	0.32590340268	3.83
-Cl-	  	0.100 		4.445
-Na+	  	0.118		2.579	              
+U	  	1.0		1.0
 end LennardJonesAtomTypes
 
 begin ChargeAtomTypes
-// Name charge
+// Name 	charge
 O_TIP3P  	-0.834
 O_SPCE   	-0.8476
 O_SPC    	-0.82
-H_TIP3P   	 0.417
-H_TIP4P   	 0.520
-H_TIP4P-Ew   	 0.52422
-H_TIP5P   	 0.241
-H_SPCE   	 0.4238
-H_SPC     	 0.42
+H_TIP3P   	0.417
+H_TIP4P   	0.520
+H_TIP4P-Ew      0.52422
+H_TIP5P   	0.241
+H_SPCE    	0.4238
+H_SPC     	0.42
 EP_TIP4P 	-1.040
-EP_TIP4P-Ew 	-1.04844
+EP_TIP4P-Ew     -1.04844
 EP_TIP5P 	-0.241
-Cl-	 	-1.0
-Na+	  	 1.0
+Cl	 	-1.0
+Cl-		-1.0
+Na+		1.0
 end ChargeAtomTypes
 
 begin MultipoleAtomTypes
@@ -153,11 +170,13 @@ SSD_E   dq       0.0     0.0     0.0     2.42  -1.682 
 // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
 //                                                           esu centi-barn)
 //
+H_DIP3P d        0.0     0.0     0.0     1.91
+DIP     d        0.0     0.0     0.0     1.91
 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
+TAP	dq       0.0     0.0     0.0     2.12  -1.682  1.762  -0.08
 //HDP     s       0.0     0.0     0.0     20.6    4.63
 end MultipoleAtomTypes
 
@@ -171,7 +190,7 @@ TAP	0.07715	8.7		3.90	2.40	  3.80	2.75	3.35
 
 begin StickyPowerAtomTypes
 //name w0	v0 (kcal/mol)   v0p	rl (Ang)  ru	rlp	rup
-TAP	0.07715	8.7		3.90	2.40	  3.80	2.75	3.35
+TAP	0.075	5.5		0.25	2.75	  3.5	2.75	3.25
 end StickyPowerAtomTypes
 
 begin BondTypes