thank you!
On Fri, Oct 5, 2018 at 10:26 PM Alan <alanwilter.gmail.com> wrote:
> Consider using the latest from https://github.com/alanwilter/acpype
>
> Python 3 only now.
>
> And I'd willing to know if this bug is still there.
>
> Many thanks for using ACPYPE.
>
> Alan
>
> On Fri, 5 Oct 2018 at 20:16, Antonio Amber Carlesso <
> antonio.amber.carlesso.gmail.com> wrote:
>
> > you are a genius!
> > sometimes we should also try the most trivial solutions!
> >
> >
> >
> > On Fri, Oct 5, 2018 at 8:49 PM dhaval patel <pateldhaval.in.gmail.com>
> > wrote:
> >
> > > Just try invert way first inpcrd and then prmtop it moght work in your
> > > case. It worked for me in same error.
> > >
> > > Regards
> > > Dhaval
> > >
> > > On Friday, October 5, 2018, Antonio Amber Carlesso <
> > > antonio.amber.carlesso.gmail.com> wrote:
> > >
> > > > Hi all,
> > > >
> > > > While using acpype, to convert .top and .crd files to gromacs input
> > > file, I
> > > > received this error:
> > > >
> > > > [carlesso.hebbe model_73_plus_kira]$ *python **$SCRIPTS/acpype.py -p
> > > > model_73_plus_kira.prmtop -x model_73_plus_kira.inpcrd*
> > > >
> > > > ============================================================
> > > > ================
> > > >
> > > > | ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2018
> > > AWSdS
> > > > |
> > > >
> > > > ============================================================
> > > > ================
> > > >
> > > > Converting Amber input files to Gromacs ...
> > > >
> > > > ACPYPE FAILED: local variable 'f' referenced before assignment
> > > >
> > > > Total time of execution: less than a second
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > > Do anyone has some ideas what has happened?
> > > >
> > > >
> > > >
> > > >
> > > > It generally works
> > > >
> > > > just an example below!
> > > >
> > > > [carlesso.hebbe model_2_plus_ribo_try]$ *python $SCRIPTS/acpype.py
> -p
> > > > model_2_plus_ribo.prmtop -x model_2_plus_ribo.inpcrd*
> > > >
> > > > ============================================================
> > > > ================
> > > >
> > > > | ACPYPE: AnteChamber PYthon Parser interfacE v. 0 0 Rev: 0 (c) 2018
> > > AWSdS
> > > > |
> > > >
> > > > ============================================================
> > > > ================
> > > >
> > > > Converting Amber input files to Gromacs ...
> > > >
> > > > ==> Writing GROMACS files
> > > >
> > > >
> > > >
> > > > ==> Writing GMX dihedrals for GMX 4.5 and higher.
> > > >
> > > >
> > > >
> > > > Total time of execution: 15s
> > > > _______________________________________________
> > > > AMBER mailing list
> > > > AMBER.ambermd.org
> > > > http://lists.ambermd.org/mailman/listinfo/amber
> > > >
> > >
> > >
> > > --
> > > Sincerely yours,
> > > Dhaval Patel | PhD
> > > The M. S. University of Baroda, Vadodara.
> > > Lab: Biophysics & Structural Biology,
> > > Indian Institute of Advanced Research,
> > > Gujarat, INDIA. +91 9925450504
> > > pateldhaval.in.gmail.com; dhaval.iiar.res.in
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> > _______________________________________________
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> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> *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
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>
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Received on Fri Oct 05 2018 - 14:30:02 PDT
