Hi Alan,
Lot of thanks.
I got the output file .GRO file, .TOP file and two MD files.
Thanks,
Subashini.K
________________________________
From: Alan <alanwilter.gmail.com>
Sent: Tuesday, January 10, 2017 10:54 PM
To: AMBER Mailing List
Subject: Re: [AMBER] ACPYPE ERROR
Many thanks for that Subashini!
It was a bug but now it's fixed, please "svn update" your ACPYPE to:
v. 2017-01-10 17:22:09Z Rev: 10093
I do appreciate your attention.
Thanks again,
Alan
On 10 January 2017 at 09:11, Subashini .K <subashinik.hotmail.com> wrote:
> Hi Alan,
>
>
> Thank you for the reply.
>
> As mentioned by you I tried -d option. Got the following
>
>
> File "/usr/local/acpype/acpype/acpype.py", line 3537, in <module>
> is_sorted=options.sorted, chiral=options.chiral)
> File "/usr/local/acpype/acpype/acpype.py", line 3239, in __init__
> self.getResidueLabel()
> File "/usr/local/acpype/acpype/acpype.py", line 1340, in getResidueLabel
> residueLabel = self.getFlagData('RESIDUE_LABEL')
> File "/usr/local/acpype/acpype/acpype.py", line 1311, in getFlagData
> ndata = list(map(float, sdata))
>
>
> Guess, it talks about acpype.py
> Yes, I have installed acpype in windows 7, 64 bit.
>
> I'll send my files to your email id.
>
>
> Thanks,
>
> Subashini.K
>
>
> ________________________________
> From: Alan <alanwilter.gmail.com>
> Sent: Tuesday, January 10, 2017 2:08 PM
> To: AMBER Mailing List
> Subject: Re: [AMBER] ACPYPE ERROR
>
> Dear Subashini,
>
> Thanks for using ACPYPE. I guess there's something wrong with your input
> file. Try to run with -d option to have more details.
>
> Also, are you running on Windows? Python 2 or Python 3? If you're still
> facing trouble, you can send me the files if you don't mind.
>
> ACPYPE as a convertor from Amber to GMX should work straightforward without
> antechamber or babel.
>
> Alan
>
> On 10 January 2017 at 08:28, Subashini .K <subashinik.hotmail.com> wrote:
>
> > Hi Amber users,
> >
> > While using acpype, to convert .top and .crd files to gromacs input file,
> > it says ACPYPE FAILED: could not convert string to float: PRO
> >
> >
> > $ /usr/local/acpype/acpype.py -p com_solvated.top -x com_solvated.crd -b
> > complex
> > ============================================================
> > =====================================
> > | ACPYPE: AnteChamber PYthon Parser interfacE v. 2016-11-24 10:28:52Z
> Rev:
> > 10017 (c) 2017 AWSdS |
> > ============================================================
> > =====================================
> > Converting Amber input files to Gromacs ...
> > ACPYPE FAILED: could not convert string to float: PRO
> > Total time of execution: less than a second
> >
> >
> > How to fix it?
> > Thanks,
> > Subashini.K
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
AMBER -- AMBER Mailing List<
http://lists.ambermd.org/mailman/listinfo/amber>
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AMBER -- AMBER Mailing List About AMBER: This is the AMBER Mailing List. It is designed to provide a forum for users of the AMBER Molecular Dynamics and related ...
> >
>
>
>
> --
> 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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>
--
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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Received on Tue Jan 10 2017 - 10:00:02 PST
