[gmx-users] how to know the pH of a solution

Dallas Warren Dallas.Warren at monash.edu
Tue Nov 29 04:34:34 CET 2011

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
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] 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


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.


Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981

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