Topology Manipulation

From CATs Wiki
Jump to navigation Jump to search

Navigation: Documentation / Commands / Topology Manipulation


Command Description
top2delphi extract radii and charges for calculation in delphi
top2params extract force field parameters from topology
topcharges manipulate with atomic charges in topology
topcut create a subtopology from topology
topinfo print info about topology
topjoinmol change number of atoms in solute (for pressure scaling)
topmask print atoms according to a mask
topremixlj remix LJ parameters for unlike atoms