CCL:G: error: Missing atomic parameters + ONIOM
- From: "Morad El-Hendawy"
<m80elhendawy_._yahoo.com>
- Subject: CCL:G: error: Missing atomic parameters + ONIOM
- Date: Mon, 28 Sep 2009 09:41:13 -0400
Sent to CCL by: "Morad El-Hendawy" [m80elhendawy,+,yahoo.com]
Dear CCLers
I am working on the active center of an enzyme including Mg+2 cation by doing
calculation using ONIOM implemented in Gaussian 03. I faced this error:
"Missing atomic parameters for atom 360 IAtTyp= 20000000". This
atom is Mg. I did not found atom type for this atom in AMBER95 force field but
in AMBER94 its atom type is "MG". I added MG as atom type but I found
a new error:
Bondstretch undefined between atoms 116 117
Bondstretch undefined between atoms 116 118
Bondstretch undefined between atoms 118 120
Bondstretch undefined between atoms 120 122
Bondstretch undefined between atoms 139 141
Bondstretch undefined between atoms 141 142
Bondstretch undefined between atoms 141 145
Bondstretch undefined between atoms 157 158
Bondstretch undefined between atoms 157 159
Bondstretch undefined between atoms 159 161
Bondstretch undefined between atoms 161 163
Bondstretch undefined between atoms 174 175
Bondstretch undefined between atoms 174 176
Bondstretch undefined between atoms 176 178
Bondstretch undefined between atoms 178 180
Bondstretch undefined between atoms 358 360
Angle bend undefined between atoms 111 113 117
Angle bend undefined between atoms 113 117 116
Angle bend undefined between atoms 116 117 122
Angle bend undefined between atoms 116 118 119
Angle bend undefined between atoms 116 118 120
Angle bend undefined between atoms 117 122 120
Angle bend undefined between atoms 117 116 118
Angle bend undefined between atoms 118 120 121
Angle bend undefined between atoms 118 120 122
Angle bend undefined between atoms 119 118 120
Angle bend undefined between atoms 120 122 123
Angle bend undefined between atoms 121 120 122
Angle bend undefined between atoms 136 139 141
Angle bend undefined between atoms 139 141 142
Angle bend undefined between atoms 139 141 145
Angle bend undefined between atoms 140 139 141
Angle bend undefined between atoms 141 142 143
Angle bend undefined between atoms 141 142 144
Angle bend undefined between atoms 141 145 146
Angle bend undefined between atoms 141 145 147
Angle bend undefined between atoms 142 141 145
Angle bend undefined between atoms 152 154 158
Angle bend undefined between atoms 154 158 157
Angle bend undefined between atoms 157 158 163
Angle bend undefined between atoms 157 159 160
Angle bend undefined between atoms 157 159 161
Angle bend undefined between atoms 158 163 161
Angle bend undefined between atoms 158 157 159
Angle bend undefined between atoms 159 161 162
Angle bend undefined between atoms 159 161 163
Angle bend undefined between atoms 160 159 161
Angle bend undefined between atoms 161 163 164
Angle bend undefined between atoms 162 161 163
Angle bend undefined between atoms 169 171 175
Angle bend undefined between atoms 171 175 174
Angle bend undefined between atoms 174 175 180
Angle bend undefined between atoms 174 176 177
Angle bend undefined between atoms 174 176 178
Angle bend undefined between atoms 175 180 178
Angle bend undefined between atoms 175 174 176
Angle bend undefined between atoms 176 178 179
Angle bend undefined between atoms 176 178 180
Angle bend undefined between atoms 177 176 178
Angle bend undefined between atoms 178 180 181
Angle bend undefined between atoms 179 178 180
Angle bend undefined between atoms 336 337 338
Angle bend undefined between atoms 337 338 347
Angle bend undefined between atoms 337 336 345
Angle bend undefined between atoms 345 358 360
MM function not complete
Error termination via Lnk1e in C:\G03W\l101.exe at Mon Sep 28 14:35:57 2009.
Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds.
File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr=
1
I would wonder if anyone of CCLers solve this problem.
Best regards
Morad El-Hendawy
Ireland