[gmx-users] Amber to Gromacs conversion
chetanvm10 at gmail.com
Wed Dec 4 00:18:43 CET 2013
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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