Dear Maura,
Thanks so much for feedback! The up-to-date APR scripts are available here:
https://github.com/GilsonLabUCSD/APR
Based on what you've suggested, I opened an issue on the APR GitHub
repository. I am currently working on adding the feature of using organic
solvent for APR calculations, and will let you know when it is done.
Best Regards,
Jane
On Wed, Oct 18, 2017 at 9:34 AM, Maura Malinska <mmalinska.chem.uw.edu.pl>
wrote:
> Dear all,
>
> I am using APR (attach-pull-release) method to calculate thermodynamic
> signatures of binding for some host-guest systems. Everything is working
> perfectly and scripts are great.
>
> I have also systems that are not soluble in water. I was wondering can I
> use these scripts to simulate binding in chloroform. I have tried to
> change them, but unsuccessfully, because it assumes that solvent is
> water and you can change only water model.
>
> Is it possible to change those scripts? Any help will be apprecieted.
>
> Best regards,
>
> --
> Maura Malinska
> Research Associate
> Faculty of Chemistry
> University of Warsaw
> ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland
>
> tel. 22 55 26 356
> mmalinska.chem.uw.edu.pl
>
> www.uw.edu.pl,
> http://crystal.chem.uw.edu.pl/staff/malinska.html
>
>
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>
--
Dr. Jian (Jane) Yin
Postdoctoral Researcher
3117 Gilson Lab Office
Skaggs School of Pharmacy and
Pharmaceutical Sciences, UCSD
9500 Gilman Dr., La Jolla, CA 92093-0736
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Received on Wed Oct 18 2017 - 14:00:02 PDT
