[gmx-users] Ask help about stochastic dynamics at different protonation state

Xavier Periole x.periole at chem.rug.nl
Fri Feb 13 19:22:01 CET 2004

Why don't you do regular MD, I mean with solvent ? That would perhaps
resolve your
The change from -21 to +3 of the charge of your protein with the change
of pH is really
enormous !! that mean that you have 24 residues changing protonation
state !!! Are they
inside the protein or exposed to the solvent ??


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