[gmx-users] Amber to Gromacs conversion

[Chetan Mahajan]

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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>
>