GROMACS课程中关于蛋白质配体复合物的模拟报错

sdddd

加氢后的BRN.mol2复制到LINUX系统中，走chmod +x ./acpype.py 和 ./acpype.py -i BEN.mol2 -n 1 -d 时，出现错误:
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2025 AWSdS |
============================================================================
DEBUG: Python Version 2.7.5
DEBUG: Max execution time tolerance is 10h
DEBUG: /sob/amber18/bin/antechamber -i BEN.mol2 -fi mol2 -o tmp -fo ac -pf y
DEBUG: /sob/amber18/bin/antechamber: line 4: 11112 Segmentation fault      (core dumped) $AMBERHOME/bin/to_be_dispatched/antechamber "$@"
ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
  File "./acpype.py", line 3499, in <module>
    is_sorted=options.sorted, chiral=options.chiral)
  File "./acpype.py", line 3099, in __init__
    self.setResNameCheckCoords()
  File "./acpype.py", line 660, in setResNameCheckCoords
    tmpFile = open('tmp', 'r')
Total time of execution: less than a second

想请教一下是哪里出错了，前面步骤按着课程走的呀

牧生

acpype.py已经是过时了，sobtop了解一下 http://sobereva.com/soft/Sobtop

lijilo

牧生 发表于 2025-6-17 18:12
acpype.py已经是过时了，sobtop了解一下 http://sobereva.com/soft/Sobtop

目前我也是，遇事不决就sobtop简单且高效