Hi Jason and Fabricio,
Thanks a lot for your replies, this is exactly what I was looking for.
Many thanks,
Eric
On 5/12/2016 6:48 PM, "Jason Swails" <jason.swails.gmail.com> wrote:
> You can create them by hand or (as I did) write scripts to generate them
> for you.
>
> I'm tracking the scripts I wrote (and used for all of my studies) in
> GitHub here: https://github.com/swails/JmsScripts
>
> In particular, see extract_titration_data.py (that has a --help flag to
> provide some usage instructions).
>
> HTH,
> Jason
>
> On Mon, Dec 5, 2016 at 11:36 AM, Eric Lang <eric.lang.bristol.ac.uk>
> wrote:
>
>> Hello,
>>
>> I would like to calculate the pKa of the ionizable residues in my protein
>> after running pH-REMD simulations, using the same procedure than what is
>> described in tutorial 18.
>>
>> In this tutorial, from the various pH_populations.dat files generated with
>> cphstats, the deprotonated fractions are extracted and combined in the
>> titration_curves.dat file prior to the fitting in gnuplot.
>>
>> Could you please let me know how you created the titration_curves.dat
>> file?
>> Is there a (hidden?) option in cphstats to process in an automated way the
>> various population files? If not, does anyone have a script that could do
>> that in an automated way? I just wanted to check prior to start writing
>> something.
>>
>> Many thanks in advance,
>>
>> Eric
>>
>> --
>>
>> Eric Lang
>>
>> BrisSynBio Postdoctoral Research Associate Modelling
>> Centre for Computational Chemistry
>> School of Chemistry - University of Bristol
>> Bristol BS8 1TS - United Kingdom
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>>
>
>
>
> --
> Jason M. Swails
>
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Received on Mon Dec 05 2016 - 12:30:03 PST
