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xuyanglei

金虫 (小有名气)

[求助] 求改正晶体的A类错误

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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xuyanglei

金虫 (小有名气)

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2楼: Originally posted by yangleixu at 2012-05-18 17:15:14:
PLAT430

--------------------------------------------------------------------------------
PLAT430 Type_2 Test for short non-bonding inter D...A contacts
--------------------------------------- ...

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
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yangleixu

金虫 (小有名气)

★
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
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
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xuyanglei

金虫 (小有名气)

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
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xuyanglei

金虫 (小有名气)

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
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