--- trunk/OOPSE-3.0/forceFields/DUFF2.frc	2005/05/17 02:09:25	2226
+++ trunk/OOPSE-3.0/forceFields/DUFF2.frc	2005/05/29 21:14:38	2247
@@ -14,17 +14,21 @@ 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_TIP4P-Ew      15.9994
 O_TIP5P		15.9994	
 O_SPCE		15.9994
 O_SPC		15.9994	
 H_TIP3P		1.0079
 H_TIP4P		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_TIP5P	0.0
 HEAD		196		
 TB1		14.03		
@@ -55,6 +59,7 @@ 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                    
@@ -66,54 +71,58 @@ SSD	  0.152			3.051					
 
 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 
-O_TIP3P   0.1521                3.15061 
-O_TIP4P   0.1550                3.15365 
-O_TIP5P   0.16                  3.12   
-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
-HEAD	  0.185			.75					
-TB1	  0.0866		4.0     		         
-TE1	  0.185			4.0     		             
-TB2	  0.25			6.0     		             
-TE2	  0.5			6.0     		             
-TB3	  0.5			8.0     		              
-TE3	  0.75			8.0     
-H	  0.017090056482	2.81
-He	  0.020269601874	2.28
-C	  0.101745452544	3.35
-N	  0.074123151951	3.31
-O	  0.122412497592	2.95
-F	  0.104924997936	2.83
-Ne	  0.09339914589		2.72
-S	  0.36366050421		3.52
-Cl	  0.344781953445	3.35
-Ar	  0.238068461226	3.41
-Br	  0.511111921764	3.54
-Kr	  0.32590340268		3.83
-U	  1.0			1.0
+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		2.9 
+O_TIP3P   	0.1521          3.15061 
+O_TIP4P   	0.1550          3.15365 
+O_TIP4P-Ew      0.16275         3.16435
+O_TIP5P   	0.16            3.12   
+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
+HEAD	  	0.185		0.75					
+TB1		0.0866		4.0     		         
+TE1	  	0.185		4.0     		             
+TB2	  	0.25		6.0     		             
+TE2	  	0.5		6.0     		             
+TB3	  	0.5		8.0     		              
+TE3	  	0.75		8.0     
+H	  	0.017090056482	2.81
+He	  	0.020269601874	2.28
+C	  	0.101745452544	3.35
+N	  	0.074123151951	3.31
+O	  	0.122412497592	2.95
+F	  	0.104924997936	2.83
+Ne	  	0.09339914589	2.72
+S	  	0.36366050421	3.52
+Cl	  	0.344781953445	3.35
+Ar	  	0.238068461226	3.41
+Br	  	0.511111921764	3.54
+Kr	  	0.32590340268	3.83
+U	  	1.0		1.0
 end LennardJonesAtomTypes
 
 begin ChargeAtomTypes
-// Name charge
-O_TIP3P  -0.834
-O_SPCE   -0.8476
-O_SPC    -0.82
-H_TIP3P   0.417
-H_TIP4P   0.520
-H_TIP5P   0.241
-H_SPCE    0.4238
-H_SPC     0.42
-EP_TIP4P -1.040
-EP_TIP5P -0.241
-Cl	 -1.0
+// 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
+EP_TIP4P 	-1.040
+EP_TIP4P-Ew     -1.04844
+EP_TIP5P 	-0.241
+Cl	 	-1.0
 end ChargeAtomTypes
 
 begin MultipoleAtomTypes
@@ -152,6 +161,7 @@ SSD1    dq       0.0     0.0     0.0     2.35  -1.682 
 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     2.12  -1.682  1.762  -0.08
 //HDP     s       0.0     0.0     0.0     20.6    4.63
 end MultipoleAtomTypes
 
@@ -163,6 +173,10 @@ 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	5.5		0.25	2.75	  3.5	2.75	3.25
+end StickyPowerAtomTypes
 
 begin BondTypes