Re: [AMBER] Acpype related problem : topology for GROMACS

From: Alan <alanwilter.gmail.com>
Date: Mon, 17 Dec 2018 15:26:36 +0000

David is saying you're using an old ACPYPE version, please get the latest
version from here:

https://github.com/alanwilter/acpype

On Mon, 17 Dec 2018 at 13:20, Seketoulie Keretsu <sekekeretsu.gmail.com>
wrote:

> Dear David A Chase,
>
> I apologise but i cannot really follow what you're saying.
> Should i change the "parmchk" to "parmchk2" in the acpype.py script ??
>
> Thank you. - Seke
>
> On Mon, Dec 17, 2018 at 10:13 PM David A Case <david.case.rutgers.edu>
> wrote:
> >
> > On Mon, Dec 17, 2018, Seketoulie Keretsu wrote:
> > >
> > >Thank you for the response. I have executed the environment setup
> > >script (sanders, tleap etc can be called from console). I noticed in
> > >the error report that "parmchk" has failed.
> >
> > That script needs to be updated: we have not included a "parmchk"
> > executable for some time. "parmchk2" should be a drop-in substitute.
> >
> > ....dac
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Dec 17 2018 - 07:30:02 PST
Custom Search