The temperature value of pka plugin

dear all


I am using pka plugin to calculate the protonation states of sp3 N atom in a molecule( tobramycin). I want to know what the default temperature value plugin used in calculating since the pka value is sensitive to temperature ,and what i can do to alter the temperature value in calculating.

Hi,





The default temperature is 298K (room temp.)





The temperature effect on pKa calculation has been built into the pKa plugin.


You can access the improved version soon.





Regards,


Jozsi

Do you have any references available for the temperature effect on pKa of acids and bases.





Any help is appreciated.

Dear Carl,





In this book you will find data:





"D.D.Perrin : pKa Prediction for Organic Acids and Bases"








Jozsi

Thank you