[gmx-users] pH

Xavier Periole periole at inka.mssm.edu
Tue Aug 12 22:59:01 CEST 2003

The pH involves the entities OH- and H+(H3O+). Do you have any in
your system ? Probably not !! They do not exist in any Molecular 
Dynamics force field I know. I don't know any way to do explicit 
solvent simulations with a control of pH. 
I assume that the pH can be introduce when the solvent is introduced 
explicitly. But I don't know either any explicit solvent where you can 
actually modify your pH. Does any one ??? 


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