[gmx-users] Amber to Gromacs conversion

[Chetan Mahajan]

This tool seems to be working. No errors so far.
Thanks
Chetan


On Tue, Dec 3, 2013 at 9:32 PM, Barnett, James W. <jbarnet4 at tulane.edu>wrote:

> Right, but according to the error message you need at least Python 2.6.
>
> jbarnet4 at tulane.edu | from mobile
>
> Chetan Mahajan <chetanvm10 at gmail.com> wrote:
>
> >Thanks, James. I already have python 2.4.
> >regards
> >Chetan
> >
> >
> >On Tue, Dec 3, 2013 at 8:45 PM, Barnett, James W. <jbarnet4 at tulane.edu
> >wrote:
> >
> >> You shouldn't change any of the code unless you know what you're doing.
> If
> >> you remove lines it will not work as intended.
> >>
> >> I think you simply need to upgrade your version of Python 2, according
> to
> >> the error message.
> >>
> >> jbarnet4 at tulane.edu | from mobile
> >>
> >> Chetan Mahajan <chetanvm10 at gmail.com> wrote:
> >>
> >> >I did play around lines 1231 and 1232, by keeping 1232, while removing
> >> >1231, etc etc. No success so far!
> >> >
> >> >
> >> >On Tue, Dec 3, 2013 at 5:17 PM, Chetan Mahajan <chetanvm10 at gmail.com>
> >> wrote:
> >> >
> >> >> THis looks interesting, However, any version is giving following
> error
> >> on
> >> >> test mentioned in README:
> >> >>
> >> >> ../acpype.py -i FFF.pdb
> >> >>   File "../acpype.py", line 1231
> >> >>     with open(pklFile, "wb") as f:  # for python 2.6 or higher
> >> >>             ^
> >> >> SyntaxError: invalid syntax
> >> >>
> >> >> Unfortunately, I do not know python.
> >> >>
> >> >> Thanks
> >> >>
> >> >>
> >> >> On Tue, Dec 3, 2013 at 12:01 PM, Barnett, James W. <
> jbarnet4 at tulane.edu
> >> >wrote:
> >> >>
> >> >>> On 12/03/2013 11:45 AM, Chetan Mahajan wrote:
> >> >>> > are there other tools to convert Amber input files
> >> >>> > into the ones for Gromacs?
> >> >>>
> >> >>> I've had success with acpype:
> >> >>> https://code.google.com/p/acpype/
> >> >>>
> >> >>> Use the "amb2gmx" mode:
> >> >>>
> >> >>> acpype -p _prmtop_ -x _inpcrd_
> >> >>>
> >> >>> --
> >> >>> Wes Barnett | jbarnet4 at tulane.edu
> >> >>> --
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> >> >>
> >> >>
> >>
>