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天际之虹

金虫 (小有名气)

应助: 1 (幼儿园)
金币: 1746
帖子: 141
在线: 145.7小时
虫号: 1845365
注册: 2012-06-03
性别: GG
专业: 橡胶及弹性体

[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

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该觉醒了！

1楼 2015-05-11 21:55:54

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zuodong009

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我也是这种问题，请问楼主解决了吗

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2楼2016-04-10 17:45:37

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gt54g1h4

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我也是这个问题，楼主有解决办法吗

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3楼2016-09-05 10:35:03

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引用回帖:

3楼: Originally posted by gt54g1h4 at 2016-09-05 10:35:03
我也是这个问题，楼主有解决办法吗

楼主，问题解决了吗

发自小木虫Android客户端

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人生最精彩的不是实现梦想的瞬间，而是坚持梦想的过程

4楼2016-10-19 11:39:52

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【答案】应助回帖

关于msi2lmp出错unable to find…..data的解析——Pcff力场分配参数流程
https://www.shehunotes.cn/?p=226

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5楼2020-10-31 11:32:15

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[考研] 291求调剂 +12	关忆北. 2026-04-14	13/650	2026-04-19 16:50 by 中豫男
[论文投稿] 有没有接收比较快的sci期刊呀，最好在一个月之内的，研三孩子求毕业 20+4	之护着 2026-04-16	6/300	2026-04-19 13:00 by Aaron_zyn
[考研] 307中医考研调剂 +9	于以采蘩 2026-04-14	9/450	2026-04-19 08:41 by 烟雨流涯
[考研] 327求调剂 +27	Xxjc1107. 2026-04-13	30/1500	2026-04-19 08:22 by cuisz
[考研] 294求调剂 +15	淡然654321 2026-04-15	15/750	2026-04-19 08:20 by cuisz
[考研] 0854求调剂 +23	门路摸摸 2026-04-15	27/1350	2026-04-19 01:59 by 烟雨流涯
[考研] 接受任何调剂 +6	也就是栗子 2026-04-17	7/350	2026-04-18 17:20 by 涵竹刘
[考研] 22408 312求调剂 +24	门路摸摸 2026-04-14	26/1300	2026-04-18 13:04 by wunaiy88
[考研] 急需调剂 +9	绝不放弃22 2026-04-15	10/500	2026-04-18 08:09 by chixmc
[有机交流] 二苯甲酮酸类衍生物 50+3	小白爱主人 2026-04-17	6/300	2026-04-17 18:47 by kf2781974
[考研] 一志愿沪9，生物学326求调剂 +9	刘墨墨 2026-04-15	9/450	2026-04-16 17:14 by 崔崔崔cccc
[考博] 申博自荐 +3	Linxia林夏 2026-04-13	3/150	2026-04-16 12:55 by 墨荷之露
[考研] 药学求调剂 +14	喽哈加油 2026-04-14	16/800	2026-04-16 10:15 by beilsong20
[考研] 一志愿A区211，22408 321求调剂 +6	随心所欲☆ 2026-04-15	7/350	2026-04-15 21:45 by lbsjt
[考研] 通信工程求调剂！！！ +6	zlb770521 2026-04-14	6/300	2026-04-15 20:00 by 学员JpLReM
[考研] 085801电气专硕272求调剂 +19	电气李 2026-04-13	21/1050	2026-04-15 13:37 by 黑科技矿业
[考研] 考研调剂 +13	长弓傲 2026-04-13	14/700	2026-04-14 14:44 by zs92450
[考研] 302求调剂 +10	易！? 2026-04-13	10/500	2026-04-13 19:04 by lbsjt