You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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!
The text was updated successfully, but these errors were encountered:
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!
The text was updated successfully, but these errors were encountered: