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Tonya_Tong金虫 (初入文坛)
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[求助]
用高斯的ONIOM计算出现MM function not complete错误
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您好，用ONIOM计算一个酶的反应，出现如下错误，请问这是怎么回事？怎么解决呢？ Angle bend undefined between atoms 86 87 97 CALCIUM-O-CA [H,H,H] * Angle bend undefined between atoms 86 98 185 CALCIUM-O-HO [H,H,H] * Angle bend undefined between atoms 87 86 98 O-CALCIUM-O [H,H,H] * Angle bend undefined between atoms 87 97 88 O-CA-NC [H,H,H] * Angle bend undefined between atoms 87 97 96 O-CA-CA [H,H,H] * Angle bend undefined between atoms 88 89 90 NC-CA-CA [H,H,H] * Angle bend undefined between atoms 88 89 94 NC-CA-CA [H,H,H] * Angle bend undefined between atoms 88 97 96 NC-CA-CA [H,H,H] * Angle bend undefined between atoms 89 88 97 CA-NC-CA [H,H,H] * Angle bend undefined between atoms 204 206 207 N2-CM-H2 [H,H,H] * Angle bend undefined between atoms 205 204 206 H-N2-CM [H,H,H] * * These undefined terms cancel in the ONIOM expression. MM function not complete Error termination via Lnk1e in /export/app/G09D01/g09/l101.exe at Mon Mar 13 16:43:38 2017. Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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2楼2017-04-07 00:02:01