Antw: [gmx-users] constant PH simulations

Emanuel Peter Emanuel.Peter at
Tue Sep 6 13:47:22 CEST 2011

Look for the pKa-constants of each part of your system (e.g. each amino-acid). 
Then you can check each protonation state and change it according to your
application in the force-field.


>>> fancy2012  06.09.11 13.01 Uhr >>>
 Dear gmx users,

Are there some tutorials on constant PH simulations using gromacs? How should I state my work? Right now I have no idea on it.

Best wishes,
Qinghua Liao
Ph.D student of Tianjin University, China

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