Ionisation state of the acid / base functional groups (based on the target pH and the pKa of the functional groups) within the system.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of cuong nguyen Sent: Tuesday, 29 November 2011 2:28 PM To: Discussion list for GROMACS users Subject: [gmx-users] how to know the pH of a solution Dear, I have made a 10x10x10 box with 200 hexanoic acid molecules and fill full of water. Please let me know how can I do to know and change the pH of this solution? Thank you very much. Cheers, Nguyen Van Cuong PhD student - Curtin University of Technology Mobile: (+61) 452213981
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