ONIOM question?
- From: "" <yxiong{at}mail.ccnu.edu.cn>
- Subject: ONIOM question?
- Date: Fri, 02 Jan 2004 10:11:45 +0800
Dear sir,
I am doing ONIOM calculation for an enzyme-ligand system including about 5100
atoms. Is it possible to do this calculation with ONIOM method in G03 program?
When I try to do it, I got the following error information in the end of output
file:
--------------------------------------------------------------
I= 2535 IAn= 7 Valence= 4.
JB= 1 J= 2536 IAn= 6 IBT= 1 Dist= 1.43D+00
JB= 2 J= 2540 IAn= 6 IBT= 1 Dist= 1.40D+00
JB= 3 J= 2544 IAn= 6 IBT= 1 Dist= 1.44D+00
JB= 4 J= 2532 IAn= 6 IBT= 1 Dist= 1.51D+00
Include all MM classes
Bondstretch undefined between atoms 151 159
Bondstretch undefined between atoms 170 178
Bondstretch undefined between atoms 1031 1032
Bondstretch undefined between atoms 1032 1033
Bondstretch undefined between atoms 1267 1275
Bondstretch undefined between atoms 1479 1487
Bondstretch undefined between atoms 2020 2026
Angle bend undefined between atoms 150 151 159
Angle bend undefined between atoms 152 151 159
Angle bend undefined between atoms 169 170 178
Angle bend undefined between atoms 171 170 178
Angle bend undefined between atoms 1031 1032 1033
MM function not complete
Error termination via Lnk1e in /usr/local/g03/l120.exe at Thu Jan 1 05:54:13
2004.
Job cpu time: 0 days 6 hours 59 minutes 11.2 seconds.
File lengths (MBytes): RWF= 731 Int= 0 D2E= 0 Chk= 93 Scr=
1
----------------------------------------------------------
In fact, I have define those parameter in input files for G03. I found the
following content in the beginning part of output file to confirm it:
-----------------------------------------------------------------------
Read MM parameter file:
Define 1.500 1
Include all MM classes
MMInit generated parameter data with length LenPar=966946.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
-----------------------------------------------------------------------------
Could you please tell me what's wrong with it? Thank you!