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The Best Center Cpptraj References. You can obtain the center of mass of a group of atoms using the 'vector center' command in cpptraj (freely available with ambertools 14. The command you are looking for is either ”autoimage” or “image”.
Cpptraj can be used to strip the waters from the simulation and. Use center of mass of residues selected by mask1 byres2 : Parm./././simbox.prmtop trajin././1801.inpcrd center :4,5 origin image origin.