[gmx-users] Amber to Gromacs conversion

[Barnett, James W.]

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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>> >>
>>