| 查看: 4972 | 回复: 4 | ||
[求助]
msi2lmp将MS文件转换为lammps的data文件时，出现Unable to find bond data for c1 ct 已有1人参与
|
|
我按照论坛里面其他帖子的方法，将MS中的文件保存为car格式后，利用msi2lmp转换时，在data.xxxx中出现这样的信息。我是在Windows下运行的。 Running msi2lmp v3.9.6 / 11 Sep 2014 Forcefield: Class II Forcefield file name: ..\frc_files\cff91.frc Output is recentered around geometrical center Output contains style flag hints System translated by: 0 0 0 Reading car file: test.car Reading mdf file: test.mdf Building internal coordinate lists Reading forcefield file Get force field parameters for this system Unable to find bond data for c1 ct 最后一句是找不到c1 和 ct的化学键数据吗？我在下面把我的mdf文件中的信息列出来了，请各位大侠帮忙看看应该怎么解决这个问题，跪谢orz !BIOSYM molecular_data 4 !Date: Mon May 11 21:45:42 2015 Materials Studio Generated MDF file #topology @column 1 element @column 2 atom_type @column 3 charge_group @column 4 isotope @column 5 formal_charge @column 6 charge @column 7 switching_atom @column 8 oop_flag @column 9 chirality_flag @column 10 occupancy @column 11 xray_temp_factor @column 12 connections @molecule Sketch1 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch3 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch1_AC1 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC2 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC3 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC4 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC5 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC6 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC7 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC8 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch1_AC9 C7H1_1:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C7H1_1:C2 C c1 ? 0 0 -0.0130 0 0 8 1.0000 0.0000 C1 H4 C4 C3 C7H1_1:C3 C ct2 ? 0 0 0.2054 0 0 8 1.0000 0.0000 C2 N1/3.0 C7H1_1:N1 N nt ? 0 0 -0.2454 0 0 8 1.0000 0.0000 C3/3.0 C7H1_1:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C7H1_1:H4 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C2 C7H1_1:C4 C c2 ? 0 0 -0.1060 0 0 8 1.0000 0.0000 C2 H5 H6 C5 C7H1_1:C5 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C4 C6/2.0 H7 C7H1_1:C6 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C5/2.0 C7 H8 C7H1_1:C7 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C6 H9 H10 H11 C7H1_1:H5 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C7H1_1:H7 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C5 C7H1_1:H8 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C6 C7H1_1:H9 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H10 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 C7H1_1:H11 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C7 @molecule Sketch3_AC1 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC2 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC3 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC4 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC5 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC6 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC7 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC8 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 @molecule Sketch3_AC9 C4H8_2:H1 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:C1 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 H1 C2 H2 H3 C4H8_2:C2 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C1 C3/2.0 H4 C4H8_2:C3 C c= ? 0 0 -0.1268 0 1 8 1.0000 0.0000 C2/2.0 C4 H5 C4H8_2:C4 C c3 ? 0 0 -0.1590 0 0 8 1.0000 0.0000 C3 H6 H7 H8 C4H8_2:H2 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H3 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C1 C4H8_2:H4 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C2 C4H8_2:H5 H hc ? 0 0 0.1268 0 0 8 1.0000 0.0000 C3 C4H8_2:H6 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H7 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 C4H8_2:H8 H hc ? 0 0 0.0530 0 0 8 1.0000 0.0000 C4 ! #symmetry @periodicity 3 xyz @group (P1) #atomset @list backbone Sketch1 Sketch1:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch3 Sketch3:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch1_AC1 Sketch1_AC1:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC2 Sketch1_AC2:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC3 Sketch1_AC3:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC4 Sketch1_AC4:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC5 Sketch1_AC5:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC6 Sketch1_AC6:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC7 Sketch1_AC7:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC8 Sketch1_AC8:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch1_AC9 Sketch1_AC9:C7H1_1:H3 C1 C2 C4 C5 C6 C7 H11 @list backbone Sketch3_AC1 Sketch3_AC1:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC2 Sketch3_AC2:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC3 Sketch3_AC3:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC4 Sketch3_AC4:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC5 Sketch3_AC5:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC6 Sketch3_AC6:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC7 Sketch3_AC7:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC8 Sketch3_AC8:C4H8_2:H1 C1 C2 C3 C4 H8 @list backbone Sketch3_AC9 Sketch3_AC9:C4H8_2:H1 C1 C2 C3 C4 H8 #end |
回复此楼» 猜你喜欢
求调剂
已经有4人回复
-
一志愿北京化工大学070300 学硕336求调剂
已经有6人回复
-
考研调剂
已经有3人回复
-
能源材料化学课题组招收硕士研究生8-10名
已经有16人回复
-
318求调剂
已经有5人回复
-
285求调剂
已经有5人回复
-
306求调剂
已经有3人回复
-
354求调剂
已经有10人回复
-
303求调剂
已经有5人回复
-
环境学硕288求调剂
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 100金币求助msi2lmp导出LAMMPS数据文件的问题
已经有4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
- msi2lmp使用出错
已经有8人回复
- ms导出lammps的data文件的亲身经验，希望能帮上各位一点
已经有306人回复
- 【求助】将MS数据文件转化成lammps data
已经有25人回复
2楼2016-04-10 17:45:37
3楼2016-09-05 10:35:03
guozhijing
银虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 254.1
- 帖子: 44
- 在线: 36.8小时
- 虫号: 4435776
- 注册: 2016-02-25
- 性别: MM
- 专业: 高分子材料结构与性能
4楼2016-10-19 11:39:52
5楼2020-10-31 11:32:15
