acpype.py产生拓扑文件出错

Yoghurt

使用acpype.py产生小分子拓扑文件过程中总是有如下报错，尝试了很多修改都无效，请问大家有没有遇到类似问题的，如何解决，谢谢。

$ ./acpype.py 显示

-i BEN.mol2
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2020 AWSdS |
============================================================================
WARNING: no 'babel' executable, no PDB file as input can be used!
ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
Total time of execution: less than a second


$ ./acpype.py -di BEN.mol2 -c user 显示
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2020 AWSdS |
============================================================================
DEBUG: Python Version 3.6.5
DEBUG: Max execution time tolerance is 10h
WARNING: no 'babel' executable, no PDB file as input can be used!
DEBUG: /public/home/zhangyj/gromacs/amber18/bin/antechamber -i BEN.mol2 -fi mol2 -o tmp -fo ac -pf y
DEBUG: /public/home/zhangyj/gromacs/amber18/bin/to_be_dispatched/antechamber: error while loading shared libraries: libimf.so

: cannot open shared object file: No such file or directory
ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
  File "./acpype.py

", line 3558, in <module>
    is_sorted=options.sorted, chiral=options.chiral)
  File "./acpype.py

", line 3155, in __init__
    self.setResNameCheckCoords()
  File "./acpype.py

", line 673, in setResNameCheckCoords
    tmpFile = open('tmp', 'r')
Total time of execution: less than a second

sobereva

我不知道你的antechamber怎么装的
当前提示是因为缺少libimf.so，这是Intel编译器里的库。如果你用的gnu编译器编译的antechamber，理应不会有这个问题。