CCL:G: error: Missing atomic parameters + ONIOM

["Mahmoud A. A. Ibrahim" <m.ibrahim1982 . yahoo.com>]

Dear Mord
These errors are returned to missing parameters for Mg2+ ion. You should support all bond length, angle and torsion angle parameters for Mg2+ ion, using "softfirst" keyword in your route section. For more information on this keyword, you should have a look on Gaussian website under "molecular mechanics methods" section.
http://www.gaussian.com/g_tech/g_ur/k_mm.htm
How to get these missing parameters, you have to consulate literatures. If you have a force filed fitting program, in cooperation with QM software, you can generate them. But, it is a hard work.
To check which parameters are exactly missing, use parmchk program (shipped with AMBER).
NOTE: Not only Mg2+ ion parameters are missing, but also there are a number of parameters related to other atoms are missing. As simple solution for these other missing parameters, you can take them from GAFF force filed or literature.
Sincerely;
M. Ibrahim

Mahmoud A. A. Ibrahim

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--- On Mon, 9/28/09, Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemistry.##.ccl.net> wrote:

From: Morad El-Hendawy m80elhendawy-.-yahoo.com <owner-chemistry.##.ccl.net>
Subject: CCL:G: error: Missing atomic parameters + ONIOM
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982.##.yahoo.com>
Date: Monday, September 28, 2009, 2:41 PM

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



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