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生成拓扑文件时出现错误不知道如何解决，希望有大佬指教！
Logs for bQ3vRfx56lYRyGcIskHq | n20.pdb | Sat May 04 14:15 2024DetailsHash ID: bQ3vRfx56lYRyGcIskHq
Submission date: May 4, 2024, 2:15 p.m.
Submission filename: n20.pdb
Job status: Failed
Input type: INPUT_FILE
Smiles?: None
Charge type: bcc
Net charge: auto
Multiplicity: 1
Atom type: gaff
Log file===========================================================================| ACPYPE: AnteChamber PYthon Parser interfacE v. 2022.7.21 (c) 2024 AWSdS |===========================================================================DEBUG: Python Version 3.7.7 (default, Mar 10 2020, 15:16:38) [GCC 7.5.0]DEBUG: Max execution time tolerance is 1hDEBUG: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/antechamber -dr no -i n20.pdb.mol2 -fi mol2 -o tmp -fo ac -pf yDEBUG: Welcome to antechamber 21.0: molecular input file processor.The atom type is set to gaff; the options available to the -at flag are gaff, gaff2, amber, bcc, and sybyl.Info: Bond types are assigned for valence state (2) with penalty (1).DEBUG: setResNameCheckCoords doneWARNING: no charge value given, trying to guess one...DEBUG: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/antechamber -dr no -i n20.pdb.mol2 -fi mol2 -o tmp -fo mol2 -c gas -pf nDEBUG: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/antechamber -dr no -i tmp -fi mol2 -o tmp -fo mol2 -c wc -cf tmp.crg -pf nDEBUG: ++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++DEBUG: Welcome to antechamber 21.0: molecular input file processor.The atom type is set to gaff; the options available to the -at flag are gaff, gaff2, amber, bcc, and sybyl.Info: Bond types are assigned for valence state (2) with penalty (1).DEBUG: ++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++DEBUG: readMol2TotalCharge: -1.0DEBUG: Net charge drift '0.000000'==> ... charge set to -1==> Executing Antechamber...DEBUG: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/antechamber -dr no -i n20.pdb.mol2 -fi mol2 -o n20.pdb.mol2_bcc_gaff.mol2 -fo mol2 -c bcc -nc -1 -m 1 -s 2 -df 2 -at gaff -pf n DEBUG: No file left to be removedERROR: ++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ERROR: Welcome to antechamber 21.0: molecular input file processor.The atom type is set to gaff; the options available to the -at flag are gaff, gaff2, amber, bcc, and sybyl.Info: Finished reading file (n20.pdb.mol2); atoms read (31), bonds read (32).Info: Determining atomic numbers from atomic symbols which are case sensitive.Running: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f acInfo: Bond types are assigned for valence state (2) with penalty (1).Running: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaffInfo: Total number of electrons: 171; net charge: -1Info: The number of electrons is odd (171). Please check the total charge (-nc flag) and spin multiplicity (-m flag).Running: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/sqm -O -i sqm.in -o sqm.out/home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/wrapped_progs/antechamber: Fatal Error!Cannot properly run "/home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/sqm -O -i sqm.in -o sqm.out".ERROR: ++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ERROR: Antechamber failedDEBUG: /home/b2b-user/web/lib/python3.7/site-packages/acpype/amber21-11_linux/bin/parmchk2 -i n20.pdb.mol2_bcc_gaff.mol2 -f mol2 -o n20.pdb.mol2_AC.frcmodERROR: ++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ERROR: Cannot open file (n20.pdb.mol2_bcc_gaff.mol2) with mode (r).No such file or directoryERROR: ++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ERROR: Parmchk failedERROR: Tleap failedACPYPE FAILED: [Errno 2] No such file or directory: 'n20.pdb.mol2_AC.prmtop' File "/home/b2b-user/web/lib/python3.7/site-packages/acpype/acs_api.py", line 129, in acpype_api molecule.createMolTopol() File "/home/b2b-user/web/lib/python3.7/site-packages/acpype/topol.py", line 1116, in createMolTopol self.topFileData = open(self.acTopFileName).readlines()Total time of execution: less than a secondServer messages- Waiting for initializing the ACPYPE process. [Attempt 1/2] Error ACPYPE: ERROR: [Errno 2] No such file or directory: 'n20.pdb.mol2_AC.prmtop'. [Attempt 2/2] Error ACPYPE: ERROR: [Errno 2] No such file or directory: 'n20.pdb.mol2_AC.prmtop'.
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