采用acpype.py生成离子液体阳离子拓扑文件报错

陈小黑啊啊啊

请问采用acpype.py文件生成离子液体阳离子报错。报错如下，请问是什么情况？
[root@localhost OHPY]# ./acpype.py -i OHPY.mol2 -n 1
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2022 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
(base) [root@localhost OHPY]# ./acpype.py -i OHPY.mol2 -d
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2022 AWSdS |
============================================================================
DEBUG: Python Version 3.7.3
DEBUG: Max execution time tolerance is 10h
WARNING: no 'babel' executable, no PDB file as input can be used!
DEBUG: /sob/amber18/bin/antechamber -i OHPY.mol2 -fi mol2 -o tmp -fo ac -pf y
DEBUG:
Welcome to antechamber 17.3: molecular input file processor.

acdoctor mode is on: check and diagnosis problems in the input file.
-- Check Format for mol2 File --
   Status: pass
-- Check Unusual Elements --
   Status: pass
-- Check Open Valences --
   Status: pass
-- Check Geometry --
      for those bonded   
      for those not bonded   
   Status: pass
-- Check Weird Bonds --
/sob/amber18/bin/to_be_dispatched/antechamber: Fatal Error!
Weird atomic valence (3) for atom (ID: 5, Name: C5).
       Possible open valence.
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

陈小黑啊啊啊

sobereva 发表于 2022-10-31 11:04
acpype已经过时了，破事一堆，还得依赖ambertools。建议用sobtop

好的我再学习一下

sobereva

acpype已经过时了，破事一堆，还得依赖ambertools。建议用sobtop

牧生

http://sobereva.com/soft/Sobtop/  
sobtop更好用，更傻瓜化

sobtop不能用于复合物，只能是单种成分。