Topology Manipulation: Difference between revisions
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Navigation: [[Documentation]] / [[Commands]] / [[Topology Manipulation]] | 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 07:49, 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 |