[gmx-users] Amber to Gromacs conversion

[Chetan Mahajan]

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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> >>
>