Dear user, I have completed a set of MD simulations of mutants and wild type of a protein complexed with its substrate in its active site , I have inferred that the active sites of all mutant enzymes have gone enlarged relative to wild type which is consistent with our kinetic study of the mutants, the Km values are so high for all mutant enzymes and I would like quantify the volume of the active site comprising a set of 17 active site residues ..Is there any direct or indirect tool in gromacs to compute the volume like that ? Or any free tools available . Regards, Raja -- Gromacs Users mailing list
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