24小时热门版块排行榜

返回列表

wistariaing

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 175.3
红花: 1
帖子: 38
在线: 23.4小时
虫号: 2385700
注册: 2013-03-29
专业: 工程热物理相关交叉领域

[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？

回复此楼

» 猜你喜欢

职称评审没过，求安慰已经有49人回复
26申博自荐已经有3人回复
A期刊撤稿已经有4人回复
垃圾破二本职称评审标准已经有17人回复
投稿Elsevier的Neoplasia杂志，到最后选publishing options时页面空白，不能完成投稿已经有22人回复
EST投稿状态问题已经有7人回复
毕业后当辅导员了，天天各种学生超烦已经有4人回复
三无产品还有机会吗已经有6人回复

» 本主题相关价值贴推荐，对您同样有帮助:

文件导出的问题已经有7人回复
关于构建模型的若干问题已经有9人回复
MS生成Lammps的data文件，文件中原子的类型和顺序并不是自己想要的，请问如何修改？已经有8人回复
关于Linked Data（转）已经有3人回复
lammps中tools的lmp2VMD 已经有11人回复
我想把CAJ文件转换成word文件，怎么弄啊已经有5人回复
我们测完的XRD数据是RAW格式的，如何用fullprof等软件精修已经有4人回复
matlab txt文件数据提取转换已经有10人回复
MS模拟结果文件被移动了，之后就打不开了已经有9人回复
lammps read_data 文件格式已经有12人回复
matlab调试问题已经有3人回复
ins.文件能否转换成cif文件怎么转呢已经有10人回复
求教：LAMMPS中DNA的分子建模已经有10人回复
【软件】PDFfactory Pro 4.10+crack文件最新已经有94人回复
【讨论】想学lammps是否应该先学习C++ 已经有28人回复
【求助】将MS数据文件转化成lammps data 已经有25人回复
【求助】MS建模导入lammps问题求救已经有14人回复
【neweroica个人文集】转换VASP的CHGCAR为cube文件的程序chgcar2cube（v0.0）已经有45人回复

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

muzisishui

铜虫 (初入文坛)

应助: 1 (幼儿园)
金币: 115.1
红花: 1
帖子: 15
在线: 17.6小时
虫号: 2826235
注册: 2013-11-25
性别: GG
专业: 其他无机非金属材料

【答案】应助回帖

★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
月只蓝: 金币+1, 鼓励交流！ 2014-03-28 20:52:06
月只蓝: 金币+5, 鼓励新手参与讨论。 2014-03-28 20:52:12

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

赞一下

回复此楼

2楼2014-03-28 14:48:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wistariaing

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 175.3
红花: 1
帖子: 38
在线: 23.4小时
虫号: 2385700
注册: 2013-03-29
专业: 工程热物理相关交叉领域

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？

赞一下

回复此楼

3楼2014-03-28 16:15:10

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖