--- trunk/OOPSE-3.0/forceFields/DUFF2.frc	2005/10/12 21:00:11	2359
+++ trunk/OOPSE-3.0/forceFields/DUFF2.frc	2006/06/06 17:43:28	2802
@@ -2,8 +2,15 @@
 //
 // The sections are divided into AtomTypes
 //
-//any parameters (but not all) are derived from the TRAPPE force field
+// many parameters (but not all) are derived from the TRAPPE force field
 // of Siepmann's group.
+
+begin Options
+      Name                   = "DUFF"
+      GayBerneMu             = 2.0
+      GayBerneNu             = 1.0
+end Options
+
 begin AtomTypes    
 //Name		mass	 (amu)
 CH4		16.05		
@@ -21,6 +28,7 @@ O_SPCE		15.9994
 O_TIP4P		15.9994
 O_TIP4P-Ew      15.9994
 O_TIP5P		15.9994	
+O_TIP5P-E	15.9994	
 O_SPCE		15.9994
 O_SPC		15.9994	
 H_DIP3P		1.0079
@@ -52,10 +60,20 @@ Br		79.904		
 Cl-		35.4527
 Na+		22.98977
 Ar		39.948		
+GBAr		39.948		
 Br		79.904		
 Kr		83.80
+GBKr		83.80
 U 		1.00
-GB		48.0428		
+GBPaper		48.0428	
+GBlinear	48.0428
+GBC6H6		78.11184
+GBCH3OH		32.04186
+GBH2O		18.0153
+Pchg+		5.000	
+Pchg-		5.000	
+PDIP		10.000	
+DPD		72.06112
 end AtomTypes
 
 begin DirectionalAtomTypes
@@ -68,16 +86,28 @@ GB		86.477	86.477	0
 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
+GBPaper		86.477	86.477	0
+GBlinear	86.477	86.477	0
+GBC6H6		88.781	88.781	177.561
+GBCH3OH		4.056	20.258	20.999
+GBH2O		1.777	0.581	1.196
+GBAr		1.777	0.581	1.196
+GBKr		1.777	0.581	1.196
+PDIP		10.0	10.0	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
+//Name		d   	l	eps		eps_ratio	dw
+GBPaper		3.35    10.05	0.774729 	0.2		1.0
+GBlinear	2.8104  9.993	0.774729 	0.150814	1.0
+GBC6H6		4.65	2.03	0.540		3.67		0.6
+GBCH3OH		2.55	3.18	0.542		1.03		1.0
+GBAr		3.41	3.41	0.2381		1.0		1.0
+GBKr		3.83	3.83	0.3259		1.0		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 
@@ -89,6 +119,7 @@ O_SPCE    	0.15532         3.16549
 O_TIP4P   	0.1550          3.15365 
 O_TIP4P-Ew      0.16275         3.16435
 O_TIP5P   	0.16            3.12   
+O_TIP5P-E   	0.178           3.097   
 O_SPCE    	0.15532         3.16549
 O_SPC     	0.15532         3.16549
 CH4       	0.279           3.73
@@ -117,6 +148,11 @@ end LennardJonesAtomTypes
 Br	  	0.511111921764	3.54
 Kr	  	0.32590340268	3.83
 U	  	1.0		1.0
+Pchg+		0.1		3.0
+Pchg-		0.1		3.0
+PDIP		0.15		5.0
+DPD		1.194		4.70
+GBH2O		0.2		2.35
 end LennardJonesAtomTypes
 
 begin ChargeAtomTypes
@@ -136,6 +172,8 @@ end ChargeAtomTypes
 Cl	 	-1.0
 Cl-		-1.0
 Na+		1.0
+Pchg+		0.5
+Pchg-		-1.0
 end ChargeAtomTypes
 
 begin MultipoleAtomTypes
@@ -177,6 +215,9 @@ TAP	dq       0.0     0.0     0.0     2.12  -1.682  1.7
 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
+PDIP	d        0.0     0.0     0.0     9.6064
+GBH2O	dq	0.0	0.0	0.0	1.772	-2.165	2.446	-0.281
+GBC6H6	q	0.0	0.0	0.0	4.584	4.584	-9.168
 //HDP     s       0.0     0.0     0.0     20.6    4.63
 end MultipoleAtomTypes