| 查看: 2623 | 回复: 5 | ||
wistariaing新虫 (初入文坛)
|
[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
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有6人回复
-
明天应该可查了！？
已经有5人回复
-
如果此刻你正在为国基感到焦虑，不妨来听听这首《基金之外》
已经有7人回复
-
没有任何消息-是不是就凉了
已经有8人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有3人回复
-
人气不行了
已经有10人回复
-
我面上完蛋了
已经有10人回复
-
能否退出参与的面上项目解除限项
已经有24人回复
-
filecode，4个jtjc了
已经有17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
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
2楼2014-03-28 14:48:57
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
3楼2014-03-28 16:15:10
shenrongqi
铜虫 (初入文坛)
- 应助: 1 (幼儿园)
- 金币: 54.5
- 散金: 20
- 红花: 2
- 帖子: 14
- 在线: 84.1小时
- 虫号: 4023739
- 注册: 2015-08-15
- 专业: 微/纳机械系统
4楼2016-07-04 16:17:15
5楼2018-11-17 08:58:33
哦买噶等
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 374.1
- 帖子: 102
- 在线: 14.2小时
- 虫号: 13928364
- 注册: 2019-01-28
- 性别: MM
- 专业: 矿物工程与物质分离科学
6楼2019-05-04 00:23:30
20