[gmx-users] Coupling Molecule type in *mdp file for Free Energy Simulation

[Jackson Chief]

Hello,
I want to calculate the pKa shift of a buried aspartic acid residue in my
protein using alchemical free energy perturbation.  I do not know how to
represent the individual aspartic acid attached to the protein in the
required "couple-moltype" entry of the *mdp file.  Any suggestions would be
much appreciated.

Cheers,
Jackson Chief Elk
Graduate Student
The University of Montana
Biophysics and Biochemistry
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