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北京石油化工学院2026年研究生招生接收调剂公告
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小阳0725

银虫 (小有名气)

[求助] PLAT241_ALERT_2_B High ’MainMol’ Ueq as Compared to Neighbors of C2 Check 已有1人参与

PLAT241_ALERT_2_B High ’MainMol’ Ueq as Compared to Neighbors of C2 Check
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.02026 Ang.
怎么解决?已经无序处理过了,但是还有这两个问题,怎么解决?
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小阳0725

银虫 (小有名气)

引用回帖:
4楼: Originally posted by DJ_Tokyo at 2017-11-10 16:59:25
哪里搞错了吧,我没遇到过这种情况...

出现下面的情况
Syntax problems

Your CIF has syntax errors as listed below. No further checks will be performed. Please fix and recheck your CIF.
ERROR: Unexpected string (TITL) at line 23386
>>> "TITL"
*** There is an unexpected word or number as indicated. This may be because
    a loop is intended but the loop_ keyword has been missed out; or a phrase
    with several words is not enclosed in matching delimiting quote marks;
    or a text field (extending over several lines) is not properly closed
    with a final semicolon; or a data_ block header has not yet been seen.
ERROR: Unexpected string (1-171101_a.res) at line 23386
ERROR: Unexpected string (in) at line 23386
ERROR: Unexpected string (P2(1)/n) at line 23386
ERROR: Unexpected string (CELL) at line 23387
>>> "CELL"
ERROR: Unexpected string (17.7817) at line 23387
ERROR: Unexpected string (13.1004) at line 23387
ERROR: Unexpected string (41.0140) at line 23387
ERROR: Unexpected string (90.00) at line 23387
ERROR: Unexpected string (97.63) at line 23387
ERROR: Unexpected string (90.00) at line 23387
ERROR: Unexpected string (SPGR) at line 23388
>>> "SPGR"
ERROR: Unexpected string (P21/n) at line 23388
ERROR: Unexpected string (Q101) at line 23391
>>> "Q101"
ERROR: Unexpected string (0.512) at line 23391
ERROR: Unexpected string (0.643) at line 23391
ERROR: Unexpected string (0.219) at line 23391
ERROR: Unexpected string (!) at line 23391
ERROR: Unexpected string (4.23) at line 23391
ERROR: Unexpected string (eA-3) at line 23391
-------------------------------------------------------------------------
Only the first 20 errors are printed out. Please fix these and try again!
5楼2017-11-10 19:04:39
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DJ_Tokyo

新虫 (知名作家)

【答案】应助回帖

感谢参与,应助指数 +1
第一个可以对C2以及与C2直接相连的原子进行ISOR、DELU和SIMU等限制

第二个可以使用“SIMU 0.01 0.02 3.8 $C”命令进行精修,有一定几率可以消除
2楼2017-11-10 10:57:44
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小阳0725

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引用回帖:
2楼: Originally posted by DJ_Tokyo at 2017-11-10 10:57:44
第一个可以对C2以及与C2直接相连的原子进行ISOR、DELU和SIMU等限制

第二个可以使用“SIMU 0.01 0.02 3.8 $C”命令进行精修,有一定几率可以消除

为什么精修完了之后,就无法进行CHECKCIF?
3楼2017-11-10 16:02:29
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DJ_Tokyo

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引用回帖:
3楼: Originally posted by 小阳0725 at 2017-11-10 16:02:29
为什么精修完了之后,就无法进行CHECKCIF?...

哪里搞错了吧,我没遇到过这种情况
4楼2017-11-10 16:59:25
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