[gmx-users] Amber to Gromacs conversion
Barnett, James W.
jbarnet4 at tulane.edu
Wed Dec 4 03:46:05 CET 2013
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.
>> 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:
>>> Use the "amb2gmx" mode:
>>> acpype -p _prmtop_ -x _inpcrd_
>>> Wes Barnett | jbarnet4 at tulane.edu
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