[gmx-users] acpype

neelam wafa neelam.wafa at gmail.com
Tue Oct 30 07:20:07 CET 2018 

I have by defalt python 2.7.6

and python 3.4.3

Regards

On Tue, 30 Oct 2018, 1:11 am Alan, <alanwilter at gmail.com> wrote:

> Are you running python3?
>
> what
>
> python -V
>
> or
>
> python3 -V
>
> outputs?
>
> Alan
>
> On Mon, 29 Oct 2018 at 13:25, neelam wafa <neelam.wafa at gmail.com> wrote:
>
> > Hi
> > Thanks for your help. I have resolved that problem but got another one .
> > when I run the command
> >
> > ../acpype.py -i FFF.pdb
> >
> > I get this error.
> > File "../acpype.py", line 561
> >     def __init__(self) -> None:
> >                        ^
> > SyntaxError: invalid syntax
> >
> > can you please help me out of the situation?
> >
> > Thanks in advance
> >
> > Regards
> >
> >
> >
> > On Thu, Oct 25, 2018 at 4:02 PM Alan <alanwilter at gmail.com> wrote:
> >
> > > Check your python3, what's the command line for your python3?
> > >
> > > The shebang line (first line) in acpype.py is:
> > >
> > > #!/usr/bin/env python3
> > >
> > > you need python3 to run acpype. If your default python is already
> > python3,
> > > then change line to
> > >
> > > #!/usr/bin/env python
> > >
> > > python -V
> > >
> > > tells which python version you have.
> > >
> > > Thanks,
> > >
> > > Alan
> > >
> > > On Thu, 25 Oct 2018 at 16:44, neelam wafa <neelam.wafa at gmail.com>
> wrote:
> > >
> > > > Hi, Alan
> > > >
> > > > I have installed amber tools 18 for antechamber and acpype with
> > > >
> > > > git clone https://github.com/alanwilter/acpype.git
> > > >
> > > > then installed it with
> > > >  ln -s $PWD/acpype.py /usr/local/bin/acpype
> > > >
> > > > I didn't install open babel because my input files are in mol2
> format.
> > > > when i reun the command acpype -h or acpype i ligand.mol2
> > > >
> > > > it says, acpype command not found.
> > > >
> > > > please help me about how to use acpype to generate ligand topology as
> > > > i have been the online acpype server for the purpose.
> > > >
> > > > thanks in advance.
> > > >
> > > > Regards
> > > >
> > > >
> > > > On Wed, Oct 24, 2018 at 9:29 PM Alan <alanwilter at gmail.com> wrote:
> > > >
> > > > > We are working on it now. I can't tell you exactly because we need
> > > > several
> > > > > tests. It's a complete new version re-written from scratch.
> > > > >
> > > > > I'm really sorry for the inconvenience but we hope to bring it back
> > in
> > > a
> > > > > month or two.
> > > > >
> > > > > Alan
> > > > >
> > > > > On Wed, 24 Oct 2018 at 16:58, neelam wafa <neelam.wafa at gmail.com>
> > > wrote:
> > > > >
> > > > > > Hi alan
> > > > > >
> > > > > > Can you please tell how long will it take for the online acpype
> > > server
> > > > to
> > > > > > be available?
> > > > > >
> > > > > > Regards
> > > > > > Neelam wafa
> > > > > >
> > > > > > On Wed, 24 Oct 2018, 6:23 pm Alan, <alanwilter at gmail.com> wrote:
> > > > > >
> > > > > > > Indeed, it's mostly Luciano spearheading these new things.
> > > Hopefully,
> > > > > we
> > > > > > > will have more things to show eventually.
> > > > > > >
> > > > > > > Alan
> > > > > > >
> > > > > > > On Wed, 24 Oct 2018 at 14:14, Bhupendra Dandekar <
> > > > > > > bhupendra.dandekar001 at gmail.com> wrote:
> > > > > > >
> > > > > > > > I actually got lot of help from Luciano Kagami about
> > installation
> > > > and
> > > > > > > usage
> > > > > > > > of acpype and ligro.
> > > > > > > > Thanks to both of you.
> > > > > > > >
> > > > > > > > Bhupendra
> > > > > > > >
> > > > > > > > On Wed, Oct 24, 2018 at 6:38 PM Bhupendra Dandekar <
> > > > > > > > bhupendra.dandekar001 at gmail.com> wrote:
> > > > > > > >
> > > > > > > > > Thanks to you also sir.
> > > > > > > > > Your work is really appreciated and is really helpful.
> > > > > > > > >
> > > > > > > > >
> > > > > > > > > Bhupendra
> > > > > > > > >
> > > > > > > > > On Wed, Oct 24, 2018 at 3:59 PM Alan <alanwilter at gmail.com
> >
> > > > wrote:
> > > > > > > > >
> > > > > > > > >> Thanks Bhupendra, indeed we have this option, which is
> > > > > experimental,
> > > > > > > but
> > > > > > > > >> I'm glad to see some are already using it and it seems to
> be
> > > > > > working.
> > > > > > > > >>
> > > > > > > > >> Alan
> > > > > > > > >>
> > > > > > > > >> On Wed, 24 Oct 2018 at 11:20, Bhupendra Dandekar <
> > > > > > > > >> bhupendra.dandekar001 at gmail.com> wrote:
> > > > > > > > >>
> > > > > > > > >> > Dear Farial,
> > > > > > > > >> >
> > > > > > > > >> > Use this command to install acpype and antechamber using
> > > > conda:
> > > > > > > > >> >
> > > > > > > > >> > conda install -c acpype -c openbabel -c ambermd
> > > > > > > > >> >
> > > > > > > > >> > and then you can check and call acpype, antechamber like
> > > this
> > > > > from
> > > > > > > > your
> > > > > > > > >> > terminal:
> > > > > > > > >> >
> > > > > > > > >> > acpype -h
> > > > > > > > >> > antechamber -h
> > > > > > > > >> >
> > > > > > > > >> > then you can generate ligand topology using this
> command:
> > > > > > > > >> >
> > > > > > > > >> > acpype -i FFF.pdb -b FFF -o gmx
> > > > > > > > >> >
> > > > > > > > >> > Hope this helps. Let me know if you have any questions.
> > > > > > > > >> >
> > > > > > > > >> > Thanks
> > > > > > > > >> > Bhupendra
> > > > > > > > >> >
> > > > > > > > >> > On Wed, Oct 24, 2018 at 2:01 PM Farial Tavakoli <
> > > > > > > > >> faryal.tavakoli at gmail.com
> > > > > > > > >> > >
> > > > > > > > >> > wrote:
> > > > > > > > >> >
> > > > > > > > >> > > Dear GMX useres
> > > > > > > > >> > >
> > > > > > > > >> > > I am trying to convert .OFF and .FRCMOD files obtained
> > > from
> > > > > > AMBER
> > > > > > > > >> > parameter
> > > > > > > > >> > > database (Bryce Group: Computational Biophysics and
> Drug
> > > > > Design
> > > > > > -
> > > > > > > > >> > > University of Manchester)
> > > > > > > > >> > > <http://sites.pharmacy.manchester.ac.uk/bryce/amber>
> to
> > > the
> > > > > > > format
> > > > > > > > >> that
> > > > > > > > >> > > GROMACS is compatible with in .rtp files*. so referred
> > to
> > > > > > GROMACS
> > > > > > > > >> > tutorial
> > > > > > > > >> > > protein-ligand complex and downloaded acpype.
> installed
> > it
> > > > > using
> > > > > > > its
> > > > > > > > >> > > readme.txt file but whenever i typed    ../acpype.py
> -i
> > > > > FFF.pdb
> > > > > > >  At
> > > > > > > > >> > folder
> > > > > > > > >> > > *acpype/test*   (/Downloads/acpype-master/acpype) or
> > > > > > > > >> > > (/Downloads/acpype-master/acpype/test) faced to this
> > > error:*
> > > > > > > > >> > >
> > > > > > > > >> > >
> > > > > > > > >> > > *bash: ../acpype.py: No such file or directory*
> > > > > > > > >> > >
> > > > > > > > >> > > *while when I typed whereis acpype in terminal , the
> > > > operating
> > > > > > > > system
> > > > > > > > >> > says
> > > > > > > > >> > > :*
> > > > > > > > >> > >
> > > > > > > > >> > >
> > > > > > > > >> > > *acpype: /usr/local/bin/acpype*
> > > > > > > > >> > > * it means there is the executable file of acpype . so
> > how
> > > > > come
> > > > > > I
> > > > > > > > type
> > > > > > > > >> > > ../acpype.py -h or ../acpype -i FFF.pdb , the system
> > says
> > > NO
> > > > > > such
> > > > > > > > >> file or
> > > > > > > > >> > > directory?*
> > > > > > > > >> > > *Is there anyone who ca help me?*
> > > > > > > > >> > > *I really would be appreciated it if one help me to
> > solve
> > > > this
> > > > > > and
> > > > > > > > can
> > > > > > > > >> > > convert the AMBER format files to GRMACS format
> files.*
> > > > > > > > >> > >
> > > > > > > > >> > > *best regards*
> > > > > > > > >> > > *Farial*
> > > > > > > > >> > > --
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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
> > > > > > > > >> --
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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
> > > > > > > --
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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
> > > > > --
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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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>
>
> --
> *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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