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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