Category: Topology File Commands

improperinfo

Print improper info for selected atoms. improperinfo [parm <name> | parmindex <#> | <#>] [<mask1>] [<mask2> <mask3> <mask4>] [out <file>] [parm <name> | parmindex <#> | <#>] Name/tag or index of topology. Default is first loaded topology. [<mask1>]… Read More

change

Change specified parts of a topology. change [parm <name> | parmindex <#> | <#> | crdset <COORDS set> ] { resname from <mask> to <value> | chainid of <mask> to <value> | oresnums of <mask> min <range min>… Read More

hmassrepartition

Perform hydrogen mass repartitioning. hmassrepartition [parm <name> | crdset <set> | parmindex <#> | <#>] [<mask>] [hmass <hydrogen new mass>] [dowater] parm <name> Modify topology selected by name. crdset<set> Modify topology of COORDS set. parmindex <#> | <#>… Read More