Dear:
I am trying to run ACPYPE in Amber12, but it failed with following
log files.
Does anyone have any idea about what happen?
thank you very much
Albert
===============================================================================================
| ACPYPE: AnteChamber PYthon Parser interfacE v. 2011-09-14 15:13:39Z
Rev: 368 (c) 2011 AWSdS |
===============================================================================================
WARNING: In test_AC.lib, residue name will be 'MOL' instead of '<1>'
elsewhere
==> ... charge set to 0
WARNING: Old version of antechamber. Strongly consider upgrading to
AmberTools
WARNING: Setting mopac for antechamber
==> Executing Antechamber...
++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
sh: /opt/amber12/bin/mopac.sh: No such file or directory
Running: /opt/amber12/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0
-o ANTECHAMBER_BOND_TYPE.AC -f ac
Running: /opt/amber12/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 148; net charge: 0
Running: /opt/amber12/bin/mopac.sh
Error: cannot run "/opt/amber12/bin/mopac.sh" of bcc() in charge.c
properly, exit
++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ERROR: Antechamber failed
++++++++++start_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Cannot open file test_bcc_gaff.mol2 to read in rmol2(), exit
++++++++++end_quote+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ERROR: Parmchk failed
ERROR: Tleap failed
==> Removing temporary files...
ACPYPE FAILED: [Errno 2] No such file or directory: 'test_AC.prmtop'
Total time of execution: less than a second
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Received on Mon May 14 2012 - 06:30:02 PDT
