Thank you for your fast answer!
I just seem to run into another problem;
Note: BAR/MBAR results are not computed.
is printed out whenever I try to run the script. I used the sander
module of AMBER 14. Might that be a problem?
Thanks again Johannes
On 12/15/2015 02:46 PM, Hannes Loeffler wrote:
> https://github.com/MobleyLab/alchemical-analysis
>
> or better yet my fork which has a few more bug fixes
>
> https://github.com/halx/alchemical-analysis
>
>
> On Tue, 15 Dec 2015
> 14:36:06 +0100 Johannes Loeffler <johannes.r.loeffler.gmail.com> wrote:
>
>> Hi,
>>
>> I am trying to perform mbar analysis and was wondering if there are
>> any tutorials on how to extract the output from amber out files. In
>> the simulations ifmbar=1 flag was naturally included!
>>
>> Thanks for your input
>>
>> Joe
>>
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Received on Tue Dec 15 2015 - 07:00:04 PST
