Constrained molecular dynamics calculations: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
== Related tags and articles == | == Related tags and articles == | ||
{{FILE|ICONST}}, {{TAG|SHAKEMAXITER}}, {{TAG|SHAKETOL}}, {{TAG|SHAKETOLSOFT}}, {{TAG|LBLUEOUT}}, {{FILE|REPORT}} | {{FILE|ICONST}}, {{TAG|SHAKEMAXITER}}, {{TAG|SHAKETOL}}, {{TAG|SHAKETOLSOFT}}, {{TAG|LBLUEOUT}}, {{FILE|REPORT}} | ||
[[Constrained molecular dynamics]] | |||
[[Category:Advanced molecular-dynamics sampling]][[Category:Howto]] | [[Category:Advanced molecular-dynamics sampling]][[Category:Howto]] | ||
Latest revision as of 14:10, 28 May 2026
Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the ICONST-file. Constraints can be used within a standard NVT or NpT MD setting introduced by MDALGO=1|2|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials (Metadynamics), monitored coordinates and other elements available within the context of MD.
Related tags and articles
ICONST, SHAKEMAXITER, SHAKETOL, SHAKETOLSOFT, LBLUEOUT, REPORT