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xuyanglei金虫 (小有名气)
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[求助]
求改正晶体的A类错误
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| 求助高手改正晶体的A类错误~~感谢~~请留下邮箱联络~~谢谢O(∩_∩)O |
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★
lijunjie84: , 这个距离太短，删了重定！ 2012-05-18 19:01:29
lijunjie84: 金币+1 2012-05-18 19:01:36
lijunjie84: , 这个距离太短，删了重定！ 2012-05-18 19:01:29
lijunjie84: 金币+1 2012-05-18 19:01:36
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PLAT430 -------------------------------------------------------------------------------- PLAT430 Type_2 Test for short non-bonding inter D...A contacts -------------------------------------------------------------------------------- This test alerts for possibly missed Hydrogen bonds as indicated by short (i.e. shorter than sum of the van der Waals radii - 0.2 Angstrom) Donor - Acceptor distances. Note: Short C=O .. O=C are observed sometimes when part of three-centre O-H, N-H or C-H O..O bridging. 怎么改呢 求助 |
2楼2012-05-18 17:15:14
xuyanglei
金虫 (小有名气)
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PLAT306 -------------------------------------------------------------------------------- PLAT306 Type_2 Test for isolated Oxygen Atoms -------------------------------------------------------------------------------- This test reports on oxygen atoms that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule. Attempts should be made to locate those hydrogen atoms from a difference map. 怎么改呢 |
3楼2012-05-18 17:21:06
xuyanglei
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PLAT306 -------------------------------------------------------------------------------- PLAT306 Type_2 Test for isolated Oxygen Atoms -------------------------------------------------------------------------------- This test reports on oxygen atoms that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule. Attempts should be made to locate those hydrogen atoms from a difference map. 怎么改呢 |
4楼2012-05-18 17:21:21
xuyanglei
金虫 (小有名气)
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送鲜花一朵 |
PLAT306 -------------------------------------------------------------------------------- PLAT306 Type_2 Test for isolated Oxygen Atoms -------------------------------------------------------------------------------- This test reports on oxygen atoms that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule. Attempts should be made to locate those hydrogen atoms from a difference map. 怎么改呢 |
5楼2012-05-18 17:21:33
xuyanglei
金虫 (小有名气)
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PLAT306 -------------------------------------------------------------------------------- PLAT306 Type_2 Test for isolated Oxygen Atoms -------------------------------------------------------------------------------- This test reports on oxygen atoms that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule. Attempts should be made to locate those hydrogen atoms from a difference map. 怎么改呢 |
6楼2012-05-18 17:21:58
xuyanglei
金虫 (小有名气)
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PLAT306 -------------------------------------------------------------------------------- PLAT306 Type_2 Test for isolated Oxygen Atoms -------------------------------------------------------------------------------- This test reports on oxygen atoms that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule. Attempts should be made to locate those hydrogen atoms from a difference map. 怎么改呢 |
7楼2012-05-18 17:22:11
sdujjt
木虫 (正式写手)
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8楼2012-05-19 08:03:52
