Hi, I mended acpype to work with AmberTools12, so you need to svn update.
Cheers,
Alan
On 14 May 2012 14:01, Albert <mailmd2011.gmail.com> wrote:
> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Alan Wilter SOUSA da SILVA, DSc
Bioinformatician, UniProt - PANDA, EMBL-EBI
CB10 1SD, Hinxton, Cambridge, UK
+44 1223 49 4588
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 14 2012 - 07:00:04 PDT
