cpptraj
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requesting utility enhancement--calculate volume of a binding site
Hi Dan I have been doing some druggability simulations on AMBER22 and I am interested to calculate the volume of a pocket (could be transient) defined by residue name list given by user? I am assuming its not built into cpptraj and it would be good to introduce this functionality. The user can trajin 10000 snapshots and give the atom mask to compute the volume of that site as indicated from the atom or residue masks? Can that be a feasible utility to have?
Thanks!