********>Bugfix 20:
Author: Dave Case and Karl Kirschner
Date: 08/04/2004
Programs: glycam force field
Description: The glycam04EP.dat parameter file has frcmod-style headers for
various sections, but these should not be there.
Fix: apply the following patch to amber8/dat/leap/parm/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
------------------------------------------------------------------------------
Temporary workarounds: none.