Constrained molecuar dynamics calculations: Revision history

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15 October 2024

  • curprev 09:5909:59, 15 October 2024‎ Karsai talk contribs‎ 649 bytes +6‎ No edit summary
  • curprev 09:4209:42, 15 October 2024‎ Karsai talk contribs‎ 643 bytes −13‎ No edit summary
  • curprev 09:4109:41, 15 October 2024‎ Karsai talk contribs‎ 656 bytes +656‎ Created page with "== How to == Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG|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 ([..."
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