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mengyan142木虫 (小有名气)
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[求助]
ONIOM MM function not complete
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ONIOM 一直提示MM function not complete 输出文件如下： Include all MM classes Bondstretch undefined between atoms 2536 2538 HC-H1 [L,H] Bondstretch undefined between atoms 2543 2551 HC-C [L,H] Bondstretch undefined between atoms 2548 2550 C-H1 [H,L] Bondstretch undefined between atoms 2551 2552 C-H1 [H,L] Bondstretch undefined between atoms 2551 2553 C-H1 [H,L] Bondstretch undefined between atoms 2553 2555 H1-H1 [L,L] Bondstretch undefined between atoms 2555 2562 H1-C [L,H] Bondstretch undefined between atoms 2562 2564 C-H1 [H,L] Bondstretch undefined between atoms 2717 2719 H-CT [L,H] Angle bend undefined between atoms 2543 2551 2552 HC-C-H1 [L,H,L] Angle bend undefined between atoms 2543 2551 2553 HC-C-H1 [L,H,L] Angle bend undefined between atoms 2545 2543 2551 CT-HC-C [H,L,H] Angle bend undefined between atoms 2545 2548 2550 CT-C-H1 [H,H,L] Angle bend undefined between atoms 2549 2548 2550 O2-C-H1 [H,H,L] Angle bend undefined between atoms 2551 2553 2555 C-H1-H1 [H,L,L] Angle bend undefined between atoms 2552 2551 2553 H1-C-H1 [L,H,L] Angle bend undefined between atoms 2553 2555 2557 H1-H1-CT [L,L,H] Angle bend undefined between atoms 2553 2555 2562 H1-H1-C [L,L,H] Angle bend undefined between atoms 2555 2562 2563 H1-C-O [L,H,H] Angle bend undefined between atoms 2555 2562 2564 H1-C-H1 [L,H,L] Angle bend undefined between atoms 2557 2555 2562 CT-H1-C [H,L,H] Angle bend undefined between atoms 2563 2562 2564 O-C-H1 [H,H,L] Angle bend undefined between atoms 2715 2717 2719 N-H-CT [H,L,H] Angle bend undefined between atoms 2717 2719 2720 H-CT-HC [L,H,H] Angle bend undefined between atoms 2717 2719 2721 H-CT-CT [L,H,H] Angle bend undefined between atoms 2717 2719 2725 H-CT-CT [L,H,H] MM function not complete Error termination via Lnk1e in /home/xmpu208/g09/l120.exe at Thu Dec 1 01:47:10 2011. Job cpu time: 0 days 16 hours 27 minutes 47.4 seconds. File lengths (MBytes): RWF= 357 Int= 0 D2E= 0 Chk= 28 Scr= 缺少参数要手动输入的话，应该在哪里找参数 新手请大家多多指教 |
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