From owner-chemistry@ccl.net Mon Sep 28 12:10:00 2009 From: "Morad El-Hendawy m80elhendawy-.-yahoo.com" To: CCL Subject: CCL:G: error: Missing atomic parameters + ONIOM Message-Id: <-40367-090928094117-536-RXINqWe0yeRuXOngZuUwVw-x-server.ccl.net> X-Original-From: "Morad El-Hendawy" 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