标题: GROMACS课程中关于蛋白质配体复合物的模拟报错 [打印本页] 作者Author: sdddd 时间: 2025-6-17 16:46 标题: GROMACS课程中关于蛋白质配体复合物的模拟报错 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:
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| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2025 AWSdS |
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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