dear all,
regarding thermodynamic integration, i have a couple of questions, one is can i use it to simulate absolute pka, for example, CH3COOH + H2O -->
CH3COO- + H3O+ ?the tutorial A6 demonstrates how to simulate the relative pka, however no comments about absolute one.
another is, for instance, as for reaction A + B --> AB', where the conformation of B changes significantly, in this case, how to simulate the reaction to get the
absolute free energy?
thank you in advance!
Junjian Miao
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Received on Wed Mar 16 2011 - 06:00:03 PDT
