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liyueqin

金虫 (正式写手)

应助: 1 (幼儿园)
金币: 2894.9
散金: 181
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帖子: 571
在线: 585.6小时
虫号: 375459
注册: 2007-05-18
性别: MM
专业: 高分子物理与高分子物理化

[求助] AB类错误较多，溶剂分子也多，求助啊

Alert level A
PLAT375_ALERT_2_A Strange C-O-H Geometry (C-O  > 1.45 Ang) .....    O0AA Check
PLAT415_ALERT_2_A Short Inter D-H..H-X    H1A    ..H86B    .    1.67 Ang.
                                       1-x,-1/2+y,1/2-z  =    2_645 Check
PLAT415_ALERT_2_A Short Inter D-H..H-X    H1C    ..H67A    .    1.79 Ang.
                                             1-x,1-y,-z  =    3_665 Check
PLAT415_ALERT_2_A Short Inter D-H..H-X    H80A    ..H88    .    1.70 Ang.
                                       1-x,-1/2+y,1/2-z  =    2_645 Check
PLAT417_ALERT_2_A Short Inter D-H..H-D    H4A    ..H86A    .    1.69 Ang.
                                       1-x,-1/2+y,1/2-z  =    2_645 Check
Alert level B
PLAT213_ALERT_2_B Atom C2             has ADP max/min Ratio .....       4.3 prolat
PLAT213_ALERT_2_B Atom C77          has ADP max/min Ratio .....       4.2 prolat
PLAT220_ALERT_2_B Non-Solvent  Resd 1  C Ueq(max)/Ueq(min) Range    10.0 Ratio
PLAT260_ALERT_2_B Large Average Ueq of Residue Including    O0AA    0.162 Check
PLAT411_ALERT_2_B Short Inter H...H Contact  H40    ..H88    .    1.98 Ang.
                                       1-x,-1/2+y,1/2-z  =    2_645 Check
PLAT411_ALERT_2_B Short Inter H...H Contact  H57    ..H77    .    1.96 Ang.
                                                1+x,y,z  =    1_655 Check
PLAT413_ALERT_2_B Short Inter XH3 .. XHn    H1A    ..H34    .    1.96 Ang.
                                                1+x,y,z  =    1_655 Check
PLAT415_ALERT_2_B Short Inter D-H..H-X    H1A    ..H86A    .    1.90 Ang.
                                       1-x,-1/2+y,1/2-z  =    2_645 Check
PLAT417_ALERT_2_B Short Inter D-H..H-D    H49A    ..H86A    .    2.06 Ang.
                                                   x,y,z  =    1_555 Check
PLAT417_ALERT_2_B Short Inter D-H..H-D    H67B    ..H80A    .    1.98 Ang.
                                          x,1/2-y,-1/2+z  =    4_565 Check
PLAT420_ALERT_2_B D-H Without Acceptor    O80    --H80A    .    Please Check
PLAT420_ALERT_2_B D-H Without Acceptor    O80    --H80B    .    Please Check @lich666

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