Topology Manipulation: Difference between revisions
Jump to navigation
Jump to search
(Created page with " * top2delphi * top2params * topcharges * topcut * topinfo * topjoinmol * topmask * topremixlj") |
No edit summary |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
Navigation: [[Documentation]] / [[Commands]] / [[Topology Manipulation]] | |||
---- | |||
{| class="wikitable" | |||
| '''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 | |||
|} | |||
Latest revision as of 08:49, 4 July 2018
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 |