[gmx-users] ACPYPE not working.

Fri Nov 2 20:02:40 CET 2018

Hi!
This is the command I use
dr at dr-HP-1000-Notebook-PC:~/Downloads/acpype/test$ ../acpype.py -di
H16.mol2 -c gas
and the output is:
| ACPYPE: AnteChamber PYthon Parser interfacE v. 2018-09-20T16:44:17UTC (c)
2018 AWSdS |
========================================================================================
DEBUG: Python Version 3.4.3 (default, Nov 28 2017, 16:41:13)
[GCC 4.8.4]
DEBUG: Max execution time tolerance is 10h
WARNING: no 'babel' executable, no PDB file as input can be used!
DEBUG: /home/dr/Downloads/amber18/bin/antechamber -i H16.mol2 -fi mol2 -o
tmp -fo ac -pf y
DEBUG:
Welcome to antechamber 17.3: molecular input file processor.

acdoctor mode is on: check and diagnosis problems in the input file.
-- Check Format for mol2 File --
   Status: pass
-- Check Unusual Elements --
   Status: pass
-- Check Open Valences --
   Status: pass
-- Check Geometry --
      for those bonded
      for those not bonded
   Status: pass
-- Check Weird Bonds --
/home/dr/Downloads/amber18/bin/to_be_dispatched/antechamber: Fatal Error!
Weird atomic valence (3) for atom (ID: 2, Name: C1).
       Possible open valence.
ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
  File "../acpype.py", line 3704, in <module>
  File "../acpype.py", line 3392, in __init__
  File "../acpype.py", line 910, in setResNameCheckCoords
Total time of execution: less than a second

Looking forward for your suggestions
Regards

On Thu, Nov 1, 2018 at 10:05 PM Alan <alanwilter at gmail.com> wrote:

> Please, post here the command you're using (add -d anyway for debug) and
> show the whole output.
>
> Thanks,
>
> Alan
>
> On Thu, 1 Nov 2018 at 20:04, neelam wafa <neelam.wafa at gmail.com> wrote:
>
> > Yes it the same one. And the tests are running okay. Problem is with my
> > files.
> >
> > On Fri, 2 Nov 2018, 12:56 am Alan <alanwilter at gmail.com wrote:
> >
> > > Indeed, it worked, though the warning is important. Are you using the
> > > latest ACPYPE?
> > >
> > >
> > >
> >
> ========================================================================================
> > > | ACPYPE: AnteChamber PYthon Parser interfacE v. 2018-09-20T16:44:17UTC
> > (c)
> > > 2018 AWSdS |
> > >
> > >
> >
> ========================================================================================
> > >
> > >
> > > On Thu, 1 Nov 2018 at 19:46, neelam wafa <neelam.wafa at gmail.com>
> wrote:
> > >
> > > > Means this file worked well on your system?
> > > >
> > > > On Fri, 2 Nov 2018, 12:38 am Alan <alanwilter at gmail.com wrote:
> > > >
> > > > > This kind of problem is due to ANTECHAMBER, not ACPYPE. You may try
> > to
> > > > get
> > > > > help at AMBER mailing list.
> > > > >
> > > > > For an example I was given, running here:
> > > > > acpype -di H16.mol2 -c gas
> > > > >
> > > > > DEBUG: /Users/alan/Programmes/amber16/bin/*antechamber* -i H16.mol2
> > -fi
> > > > > mol2 -o tmp -fo ac -pf y
> > > > > DEBUG:
> > > > > Warning: the assigned bond types may be wrong, please :
> > > > > (1) double check the structure (the connectivity) and/or
> > > > > (2) adjust atom valence penalty parameters in APS.DAT, and/or
> > > > > (3) increase PSCUTOFF in define.h and recompile bondtype.c
> > > > >     Be cautious, use a large value of PSCUTOFF (>100) will
> > > significantly
> > > > > increase the computation time
> > > > >
> > > > >
> > > > > On Thu, 1 Nov 2018 at 08:53, neelam wafa <neelam.wafa at gmail.com>
> > > wrote:
> > > > >
> > > > > > Hi!
> > > > > > Dear all
> > > > > > I am using acpype to generate topologies of ligand for gromacs md
> > > > > > simmulation. I habe amber tools 18 and downloaded acpype from
> > github.
> > > > The
> > > > > > test runs go well but when i run my file with  ../acpype.py -i
> > > UNL.mol2
> > > > > -c
> > > > > > gas or even
> > > > > >  ../acpype.py -di UNL.mol2
> > > > > > iI get following error
> > > > > > /home/dr/Downloads/amber18/bin/to_be_dispatched/antechamber:
> Fatal
> > > > Error!
> > > > > > Weird atomic valence (2) for atom (ID: 1, Name: C).
> > > > > >        Possible open valence.
> > > > > > ACPYPE FAILED: [Errno 2] No such file or directory: 'tmp'
> > > > > >   File "../acpype.py", line 3704, in <module>
> > > > > >   File "../acpype.py", line 3392, in __init__
> > > > > >   File "../acpype.py", line 910, in setResNameCheckCoords
> > > > > > Total time of execution: less than a second
> > > > > >  Please any way to get out of this problem? Looking forward for
> > your
> > > > > > cooperation
> > > > > > Regards
> > > > > > --
> > > > > > Gromacs Users mailing list
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> > > --
> > > Alan Wilter SOUSA da SILVA, DSc
> > > Senior Bioinformatician, UniProt
> > > European Bioinformatics Institute (EMBL-EBI)
> > > European Molecular Biology Laboratory
> > > Wellcome Trust Genome Campus
> > > Hinxton
> > > Cambridge CB10 1SD
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> --
> *I** have just cycled* from Land's End to John O'Groats (the
> whole Britain!)
> for a charity, would you consider supporting my cause?
> http://uk.virginmoneygiving.com/AlanSilva
> --
> Alan Wilter SOUSA da SILVA, DSc
> Senior Bioinformatician, UniProt
> European Bioinformatics Institute (EMBL-EBI)
> European Molecular Biology Laboratory
> Wellcome Trust Genome Campus
> Hinxton
> Cambridge CB10 1SD
> United Kingdom
> Tel: +44 (0)1223 494588
> --
> Gromacs Users mailing list
>
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