[gmx-users] Amber to Gromacs conversion

[Barnett, James W.]

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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>>
>>