Tools and information for AMBER and CPPTRAJ examples
Updated: March 27, 2019
Print dihedral info for selected atoms. dihedralinfo [parm <name> | parmindex <#> | <#>] [<mask>] [and] Print dihedral information of atoms in <mask> for selected topology (first loaded topology by default) with format: #Dihedral pk phase pn atoms… Read More
Updated: March 27, 2019
Compare two topologies and report differences. comparetop {parm <name> | parmindex <#>} {parm <name> | parmindex <#>} [out <file>] [atype] [lj] [bnd] [ang] [dih] [atoms] parm <name> | parmindex <#> Topologies to compare. out <file> Print results to… Read More
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
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
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
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
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