********> bugfix 5 Author: Dave Case Date: 11/19/08 Programs: gaff.dat Description: During revisions of gaff.dat in Feb. 2006, some duplicates that had earlier been removed (CVS revisions 8.1 and 8.2) were re-introduced. This fix removes them again. Use the following patch to update $AMBERHOME/dat/leap/parm/gaff.dat --------------------------------------------------------------------------- --- gaff.dat 15 Apr 2008 23:02:36 -0000 10.0 +++ gaff.dat 19 Nov 2008 14:25:18 -0000 @@ -164,7 +164,6 @@ c1-na 452.0 1.362 SOURCE3 8 0.0031 0.0034 c1-ne 741.8 1.220 SOURCE3 1 0.0000 0.0000 c1-nf 741.8 1.220 SOURCE3 1 same as c1-ne -c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027 c1-nh 465.7 1.353 SOURCE3 3 0.0025 0.0027 c1-no 393.0 1.405 SOURCE3 3 0.0004 0.0005 c1-o 777.0 1.166 SOURCE2 9 0.0044 0.0052 @@ -334,7 +333,6 @@ cc-pd 318.2 1.733 SOURCE3 84 same as cd-pc cc-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194 cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069 -cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd cd-ce 519.2 1.362 SOURCE3 1 same as cc-cf cd-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000 cd-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000 @@ -369,7 +367,6 @@ ce-sx 239.7 1.797 SOURCE3 5 0.0080 0.0082 ce-sy 248.9 1.782 SOURCE3 5 0.0105 0.0114 cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060 -cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf cf-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000 cf-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000 cf-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056 @@ -390,7 +387,6 @@ cg-ne 450.5 1.363 SOURCE3 4 0.0189 0.0204 cg-pe 429.8 1.621 SOURCE3 11 0.1928 0.2008 ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000 -ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch ch-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018 ch-nf 450.5 1.363 SOURCE3 4 same as cg-ne ch-pf 429.8 1.621 SOURCE3 11 same as cg-pe @@ -539,7 +535,6 @@ n -sh 273.6 1.728 SOURCE3 4 0.0108 0.0128 n -ss 281.6 1.717 SOURCE3 7 0.0120 0.0133 n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000 -n1-n1 1365.7 1.100 SOURCE3 n1-n2 857.4 1.216 SOURCE1 19 0.0000 0.0000 n1-n3 535.7 1.350 SOURCE0 1 n1-n4 518.2 1.360 SOURCE0 1 @@ -651,7 +646,6 @@ nc-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 nc-sy 439.8 1.555 SOURCE3 2 nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164 -nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd nd-os 414.9 1.395 SOURCE1 46 0.0163 0.0188 nd-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 nd-sy 439.8 1.555 SOURCE3 2 @@ -666,7 +660,6 @@ ne-sx 207.3 1.838 SOURCE3 7 0.0760 0.1060 ne-sy 257.1 1.752 SOURCE3 7 0.0640 0.0814 nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne -nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf nf-o 736.4 1.228 SOURCE3 40 same as ne- o nf-p2 493.9 1.563 SOURCE3 14 same as ne-p2 nf-pf 327.8 1.712 SOURCE3 28 same as ne-pe @@ -787,7 +780,6 @@ pe-sx 145.9 2.168 SOURCE3 9 0.1092 0.1743 pe-sy 133.0 2.213 SOURCE3 6 0.0106 0.0127 pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe -pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf pf-px 291.4 2.005 SOURCE3 12 same as pe-px pf-py 278.6 2.025 SOURCE3 12 same as pe-py pf-s 374.7 1.758 SOURCE3 31 same as pe- s @@ -4014,6 +4006,7 @@ ss-s6-ss 60.5 101.82 SOURCE3 1 0.0000 0.0000 br-sh-hs 43.5 95.64 SOURCE3 1 0.0000 0.0000 c -sh-hs 46.0 96.07 SOURCE3 6 0.9968 1.1164 +c1-sh-hs 29.898 95.99 calculated based on C#C-SH c2-sh-hs 46.2 95.94 SOURCE3 3 0.3373 0.3578 c3-sh-hs 44.9 96.60 SOURCE3 12 0.6315 0.8009 ca-sh-hs 45.7 96.61 SOURCE3 2 0.2867 0.2867 @@ -4236,7 +4229,6 @@ c1-n1-s6 61.8 175.92 HF/6-31G* c1-n1-sh 55.7 174.25 HF/6-31G* c1-n1-ss 55.4 176.06 HF/6-31G* -c1-ng-ng 51.9 179.97 HF/6-31G* c2-c1-n1 63.1 180.00 HF/6-31G* c2-c2-n1 71.7 122.98 HF/6-31G* c2-n1-n1 61.6 180.00 HF/6-31G* @@ -4274,7 +4266,6 @@ n1-n1-os 64.0 176.12 HF/6-31G* n1-n1-p2 69.4 174.71 HF/6-31G* n1-n1-p3 70.2 174.27 HF/6-31G* -n1-n1-s 54.6 179.96 HF/6-31G* n1-n1-sh 57.0 175.07 HF/6-31G* n1-n1-ss 56.9 175.61 HF/6-31G* n1-p4-o 49.7 114.59 HF/6-31G* @@ -4282,7 +4273,6 @@ n1-s2-o 73.1 108.46 HF/6-31G* n1-s4-o 70.2 110.09 HF/6-31G* n1-s6-o 78.8 107.52 HF/6-31G* -n1-c1-n1 70.2 180.00 HF/6-31G* n1-c2-n1 73.6 124.15 HF/6-31G* n1-c3-n1 80.0 105.07 HF/6-31G* n1-ca-n1 75.8 117.03 HF/6-31G* @@ -4325,8 +4315,6 @@ nh-c1-nh 59.0 180.00 Guess no-c1-no 56.8 180.00 Guess na-c1-na 58.6 180.00 Guess -na-c1-na 58.6 180.00 Guess -na-c1-na 58.6 180.00 Guess X -c -c -X 4 1.200 180.000 2.000 X -c -c1-X 2 0.000 180.000 2.000 @@ -4891,7 +4879,6 @@ X -p3-py-X 6 11.000 180.000 2.000 X -p3-sh-X 2 9.200 0.000 2.000 X -p3-ss-X 2 2.300 0.000 3.000 -X -p3-ss-X 2 2.300 0.000 3.000 X -p3-s4-X 4 15.400 0.000 2.000 X -p3-sx-X 4 15.400 0.000 2.000 X -p3-s6-X 6 1.600 0.000 3.000 @@ -5040,7 +5027,6 @@ c -c3-n -o 1.1 180. 2. Junmei et al.1999 c2-c2-na-c3 1.1 180. 2. c2-c -c2-c3 1.1 180. 2. -c3-o -c -oh 1.1 180. 2. c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 c2-hc-c -o 1.1 180. 2. Junmei et al.1999 @@ -5063,14 +5049,11 @@ hc-o -c -oh 1.1 180. 2. Junmei et al.1999 hc-o -c -os 1.1 180. 2. n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 -n2-ca-ca-c3 1.1 180. 2. n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 -na-ca-ca-c3 1.1 180. 2. na-n2-ca-n2 1.1 180. 2. dac, 10/94 hw ow 0000. 0000. 4. flag for fast water -n na n2 MOD4 RE h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 --------------------------------------------------------------------------- Workarounds: none.