Index: glycam04EP.dat =================================================================== RCS file: /thr/loyd/case/cvsroot/amber9/dat/leap/parm/glycam04EP.dat,v retrieving revision 8.0 diff -c -r8.0 glycam04EP.dat *** glycam04EP.dat 14 Mar 2004 06:14:51 -0000 8.0 --- glycam04EP.dat 30 Jun 2004 13:49:02 -0000 *************** *** 1,5 **** GLYCAM PARAMETERS (FOR AMBER 8.0), COPYRIGHT R.J.WOODS, CCRC 2003 - MASS C 12.01 0.00 sp2 C carbonyl group CG 12.01 0.00 CG ALPHA ANOMERIC CARBON (P94=PARM94) OH 16.00 0.00 OH HYDROXYL OXYGEN --- 1,4 ---- *************** *** 16,22 **** HW 1.008 0.00 H in TIP3P water EP 3.000 0.00 lone pair - BOND CG-CG 310.00 1.520 SCEE=1.0, SCNB=1.0 Butane (g, t) KNK CG-HC 360.00 1.095 SCEE=1.0, SCNB=1.0 Ethane KNK CG-H1 410.00 1.092 SCEE=1.0, SCNB=1.0 Methanol KNK --- 15,20 ---- *************** *** 39,45 **** EP-OS 553.0 0.700 EP-O 553.0 0.450 - ANGLE HC-CG-HC 40.00 109.50 SCEE=1.0, SCNB=1.0 Methane, Ethane KNK H1-CG-H1 45.00 109.50 SCEE=1.0, SCNB=1.0 Methanol, Propanol KNK H2-CG-H2 45.00 109.50 SCEE=1.0, SCNB=1.0 Methanol, Propanol KNK --- 37,42 ---- *************** *** 93,99 **** EP-O -EP 150.00 120.0 EP-O -C 150.00 120.0 - DIHE HC-CG-CG-HC 9 1.20 0.00 3. SCEE=1.0, SCNB=1.0, Ethane Hs=0 charge KNK H1-CG-CG-HC 1 0.17 0.00 3. SCEE=1.0, SCNB=1.0, Ethanol, after H1-CG-CG-CG KNK H2-CG-CG-HC 1 0.17 0.00 3. SCEE=1.0, SCNB=1.0, Ethanol, after H1-CG-CG-CG KNK --- 90,95 ---- *************** *** 160,165 **** --- 156,162 ---- H2-CG-C -O2 2 0.00 0.00 1. SCEE=1.0, SCNB=1.0, 1_1_Dimethoxyacetate KNK OS-CG-C -O2 2 0.00 0.00 1. SCEE=1.0, SCNB=1.0, CG-OS-CG-C 1 0.80 0.00 2. SCEE=1.0, SCNB=1.0, 2-Methylpropanoate, 2-Methoxy-2-Methylpropanoate KNK + X -X -N -H 1.00 180. 2. X -X -C -O 10.5 180. 2. X -X -N -CG 10.5 180. 2. *************** *** 171,183 **** N NA N2 N* NC NB N3 NP NO C C* CA CB CC CN CM CK CQ CW CV CR CA CX CY CD ! NONB H 0.6000 0.0157 !Ferguson base pair geom. HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 HC 1.4870 0.0157 OPLS H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 - H3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 HW 0.0000 0.0000 TIP3P water model O 1.6612 0.2100 OPLS O2 1.6612 0.2100 OPLS --- 168,179 ---- N NA N2 N* NC NB N3 NP NO C C* CA CB CC CN CM CK CQ CW CV CR CA CX CY CD ! MOD4 RE H 0.6000 0.0157 !Ferguson base pair geom. HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 HC 1.4870 0.0157 OPLS H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 HW 0.0000 0.0000 TIP3P water model O 1.6612 0.2100 OPLS O2 1.6612 0.2100 OPLS