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
>
--
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 - 01:30:03 PST
