Topology Manipulation

From CATs Wiki
Revision as of 08:49, 4 July 2018 by Kulhanek (talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
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