Category: Topology File Commands

charge

Updated: October 10, 2023

Print total charge for selected atoms. charge [parm <name> | parmindex <#> | <#>] <mask> [out <file>] [name <set>] parm <name> | parmindex <#> Topology to calculate charge from. <mask> Atom(s) to calculate total charge for (default all)…. Read More

Category: CPPTRAJ, Topology File Commands

bondinfo | bonds | printbonds

Updated: March 27, 2019

Print bond info for selected atoms bondinfo [parm <name> | parmindex <#> | <#>] [<mask>] Print bond information for atoms in <mask> for selected topology (first loaded topology by default) with format: # Bond Kb Req atom names … Read More

Category: CPPTRAJ, Topology File Commands

Tags: topology file commands

atominfo | atoms | printatoms

Updated: March 27, 2019

Print details for selected atoms atominfo [parm <name> | parmindex <#> | <#>] [<mask>] Print information on atoms in <mask> for selected topology (first loaded topology by default) with format: #Atom Name #Res Name #Mol Type Charge Mass… Read More

Category: CPPTRAJ, Topology File Commands

Tags: topology file commands

angleinfo | angles | printangles

Updated: March 27, 2019

Print angle info for selected atoms angleinfo [parm <name> | parmindex <#> | <#>] [<mask>] Print angle information of atoms in <mask> for selected topology (first loaded topology by default) with format: # Angle Kthet degrees atom names… Read More

Category: CPPTRAJ, Topology File Commands

Tags: topology file commands