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wistariaing

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[求助] data文件的转换已有1人参与

想请教一下各位高手，我在MS中建模后，在forcite模块用dreiding进行结构优化，而后导出car与mdf文件。但是当我用msi2lmp转换出data文件的时候，力场无论用其自带的cvff还是pcff，原子类型啊原子质量啊，等等信息都需要我另外手动修改，请问我如何做才能避免这种手动修改大量信息的麻烦呢？
此外，转换data文件时有报错，不知道应该如何解决？
Building internal coordinate lists
WARNING inconsistent # of connects on atom 40 type xx
WARNING inconsistent # of connects on atom 41 type xx
WARNING inconsistent # of connects on atom 42 type xx
WARNING inconsistent # of connects on atom 43 type xx
WARNING inconsistent # of connects on atom 44 type xx
WARNING inconsistent # of connects on atom 45 type xx
WARNING inconsistent # of connects on atom 46 type xx
WARNING inconsistent # of connects on atom 47 type xx
WARNING inconsistent # of connects on atom 48 type xx
WARNING inconsistent # of connects on atom 49 type xx
WARNING inconsistent # of connects on atom 50 type xx
WARNING inconsistent # of connects on atom 51 type xx
WARNING inconsistent # of connects on atom 52 type xx
WARNING inconsistent # of connects on atom 53 type xx
WARNING inconsistent # of connects on atom 54 type xx
WARNING inconsistent # of connects on atom 55 type xx
WARNING inconsistent # of connects on atom 56 type xx
WARNING inconsistent # of connects on atom 57 type xx
WARNING inconsistent # of connects on atom 58 type xx
WARNING inconsistent # of connects on atom 59 type xx
WARNING inconsistent # of connects on atom 60 type xx
WARNING inconsistent # of connects on atom 61 type xx
WARNING inconsistent # of connects on atom 62 type xx
WARNING inconsistent # of connects on atom 63 type xx
WARNING inconsistent # of connects on atom 64 type xx
WARNING inconsistent # of connects on atom 65 type xx
WARNING inconsistent # of connects on atom 66 type xx
WARNING inconsistent # of connects on atom 67 type xx
WARNING inconsistent # of connects on atom 68 type xx
WARNING inconsistent # of connects on atom 69 type xx
WARNING inconsistent # of connects on atom 70 type xx
WARNING inconsistent # of connects on atom 71 type xx
WARNING inconsistent # of connects on atom 72 type xx
WARNING inconsistent # of connects on atom 73 type xx
WARNING inconsistent # of connects on atom 74 type xx
WARNING inconsistent # of connects on atom 75 type xx
WARNING inconsistent # of connects on atom 76 type xx
WARNING inconsistent # of connects on atom 77 type xx
WARNING inconsistent # of connects on atom 78 type xx
WARNING inconsistent # of connects on atom 79 type xx
WARNING inconsistent # of connects on atom 80 type xx
WARNING inconsistent # of connects on atom 81 type xx
WARNING inconsistent # of connects on atom 82 type xx
WARNING inconsistent # of connects on atom 83 type xx
WARNING inconsistent # of connects on atom 84 type xx
WARNING inconsistent # of connects on atom 85 type xx
WARNING inconsistent # of connects on atom 86 type xx
WARNING inconsistent # of connects on atom 87 type xx
WARNING inconsistent # of connects on atom 88 type xx
WARNING inconsistent # of connects on atom 89 type xx
WARNING inconsistent # of connects on atom 90 type xx
WARNING inconsistent # of connects on atom 91 type xx
WARNING inconsistent # of connects on atom 92 type xx
WARNING inconsistent # of connects on atom 93 type xx
WARNING inconsistent # of connects on atom 94 type xx
WARNING inconsistent # of connects on atom 95 type xx
WARNING inconsistent # of connects on atom 96 type xx
WARNING inconsistent # of connects on atom 97 type xx
WARNING inconsistent # of connects on atom 98 type xx

Reading forcefield file

Get parameters for this molecular system
Unable to find mass for xx
Unable to find equivalent type for xx
Unable to find vdw data for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find bond data for xx xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find angle data for xx xx xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find torsion data for xx xx xx xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find equivalent type for xx
Unable to find oop data for xx xx xx xx

这么多xx是什么呢？

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1楼 2014-03-28 14:35:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wistariaing

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引用回帖:

2楼: Originally posted by muzisishui at 2014-03-28 14:48:57
打开caf,mdf文件,应该可以看见相应的原子序数出现xx,如40 xx，可以把”xx“改掉，不知道对不对

WARNING inconsistent # of connects on atom 230 type O_3

Unable to find forcefield keyword #out_of_plane
Check consistency of forcefield name and class

那请问您知道这两个错误是什么意思吗？