使用Sobtop进行原子类型指认时闪退

Sunshine103

各位老师，我使用使用Sobtop在使用“2 //指认GAFF原子类型，没法指认的自动用UFF原子类型”这一指令时程序会出现闪退，请问是什么原因？
导入Sobtop的mol2文件使用Openbabel 3.1.1从ORCA结构优化输出的xyz文件转换得到

牧生

同样的操作选择了2，没有任何问题

-2 Load all atom types from a file
-1 Export all current atom types to a file
1 Assign UFF atom types for all undetermined atoms
2 Assign GAFF atom types first and then UFF, then go to next step
3 Assign GAFF atom types as much as possible
4 Assign AMBER atom types as much as possible
5 Assign atom types according to the rule in assign_AT.dat file
6 Manually set atom type for selected atoms
7 Make all atom types to undetermined state
9 Show all current atom types on screen
2
Running: atomtype -i "C4H9ClO_opt.mol2" -f mol2 -o MOL.ac -d ATOMTYPE_GFF.DEF ...
Deleting ATOMTYPE.INF MOL.ac
GAFF atom types are assigned for     15 atoms
UFF atom types are assigned for      0 atoms

Current atom types and meaning:
     1C : c3         Sp3 C
     2O : os         Ether and ester oxygen
     3C : c3         Sp3 C
     4C : c3         Sp3 C
     5C : c3         Sp3 C
     6Cl: cl         Chlorine
     7H : h1         H bonded to aliphatic carbon with 1 electrwd. group
     8H : h1         H bonded to aliphatic carbon with 1 electrwd. group
     9H : h1         H bonded to aliphatic carbon with 1 electrwd. group
    10H : h1         H bonded to aliphatic carbon with 1 electrwd. group
    11H : h1         H bonded to aliphatic carbon with 1 electrwd. group
    12H : hc         H bonded to aliphatic carbon without electrwd. group
    13H : hc         H bonded to aliphatic carbon without electrwd. group
    14H : h1         H bonded to aliphatic carbon with 1 electrwd. group
    15H : h1         H bonded to aliphatic carbon with 1 electrwd. group

Well, LJ parameters of all atoms can be found in LJ_param.dat. Now we go to next stage