[gmx-users] Constant-pH simulation
Emanuel.Peter at chemie.uni-regensburg.de
Thu Sep 8 12:35:45 CEST 2011
Dear Mr. Baptista, and others,
Thank you for your advice.
I was not aware of the constant pH-simulation technique up to now
and I will remember the given remarks in the future.
Would be desirable to have sometimes comments on
any topic of such quality as that remark of Mr. Baptista.
I was especially thinking about transition states and the
time-dependent processes of deprotonation and protonation
, but that's not the case in the given schemes (as far as
I have understood now).
Next time, I will not try to involve too much in such a
discussion with other people, who have much more
experience in this field.
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