acpype命令出现错误 - 计算化学公社

(base) [learning@rtx2 2text]$ ./acpype.py -i AAA.mol2
============================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2021 AWSdS |
============================================================================
WARNING: no 'babel' executable, no PDB file as input can be used!
==> ... charge set to 0
WARNING: Old version of antechamber. Strongly consider upgrading to AmberTools
WARNING: Setting mopac for antechamber
==> Executing Antechamber...
++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Welcome to antechamber 19.0: molecular input file processor.
acdoctor mode is on: check and diagnose problems in the input file.
-- Check Format for mol2 File --
Status: pass
Info: Finished reading file (AAA.mol2); atoms read (33), bonds read (32).
-- Check Unusual Elements --
Status: pass
-- Check Open Valences --
Status: pass
-- Check Geometry --
for those bonded
for those not bonded
Status: pass
-- Check Weird Bonds --
Status: pass
-- Check Number of Units --
Status: pass
acdoctor mode has completed checking the input file.
Running: /home/alvin/apps/anaconda3/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
---Judge bond type for Residue 1 with ID of 1 and Name of ALA ---
---Judge bond type for Residue 2 with ID of 2 and Name of ALA ---
---Judge bond type for Residue 3 with ID of 3 and Name of ALA ---
Running: /home/alvin/apps/anaconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Info: Total number of electrons: 124; net charge: 0
Running: /home/alvin/apps/anaconda3/bin/mopac.sh
sh: /home/alvin/apps/anaconda3/bin/mopac.sh: No such file or directory
/home/alvin/apps/anaconda3/bin/to_be_dispatched/antechamber: Fatal Error!
Cannot properly run "/home/alvin/apps/anaconda3/bin/mopac.sh".
++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ERROR: Antechamber failed
++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Cannot open file (AAA_bcc_gaff.mol2) with mode (r).
No such file or directory
++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ERROR: Parmchk failed
ERROR: Tleap failed
==> Removing temporary files...
ACPYPE FAILED: [Errno 2] No such file or directory: 'AAA_AC.prmtop'
Total time of execution: less than a second

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