checkcif A类错误PLAT733怎么解决?
checkcif里有超级多的PLAT733 错误,不知道要怎么解决,请教大神。如下:
PLAT733_ALERT_1_A Torsion Calc -177.24(1), Rep -177.24 ...... 9.90 s.u.-R
FE1 -N44 -C43 -C42 1_555 1_555 1_555 1_555 # 2 Check
PLAT733_ALERT_1_A Torsion Calc 176.51(1), Rep 176.51 ...... 9.90 s.u.-R
FE1 -N65 -C66 -C67 4_566 1_555 1_555 1_555 # 7 Check
PLAT733_ALERT_1_A Torsion Calc -179.51(1), Rep -179.51 ...... 9.90 s.u.-R
FE1 -N65 -C70 -C69 4_566 1_555 1_555 1_555 # 8 Check
PLAT733_ALERT_1_A Torsion Calc -1.30(1), Rep -1.30 ...... 9.90 s.u.-R
N47 -C52 -C51 -C50 1_555 1_555 1_555 1_555 # 12 Check
PLAT733_ALERT_1_A Torsion Calc -178.64(1), Rep -178.64 ...... 9.90 s.u.-R
C68 -C57 -C58 -C53 1_555 1_555 1_555 1_555 # 15 Check
PLAT733_ALERT_1_A Torsion Calc -179.43(1), Rep -179.43 ...... 9.90 s.u.-R
C57 -C68 -C67 -C66 1_555 1_555 1_555 1_555 # 19 Check
PLAT733_ALERT_1_A Torsion Calc -175.90(1), Rep -175.90 ...... 9.90 s.u.-R
C57 -C58 -C53 -C62 1_555 1_555 1_555 1_555 # 20 Check
PLAT733_ALERT_1_A Torsion Calc -0.82(1), Rep -0.82 ...... 9.90 s.u.-R
C57 -C58 -C53 -C54 1_555 1_555 1_555 1_555 # 21 Check
PLAT733_ALERT_1_A Torsion Calc 1.53(1), Rep 1.53 ...... 9.90 s.u.-R
C48 -N47 -C52 -C51 1_555 1_555 1_555 1_555 # 23 Check
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一般不会出现,实在不行就不要计算扭转角,ins里去掉conf
我在ins里去掉了conf,但是refine之后conf又自动出现了,不知道为啥
,
不要用OLEX2,用shelxtl跑一遍就好了。