IRCCAR: Difference between revisions
Replaced content with "The {{FILE|IRCCAR}} file defines an intrinsic reaction coordinate (IRC), similar to the Intrinsic-reaction-coordinate calculations using {{TAG|IBRION}}=40 for static calculations. However, this IRC is followed during a biased molecular dynamics (MD) simulation, similar to the Blue moon ensemble method. The Structure of the file is: N a1 b1 a2 b2 a3 b3 ... aN bN where N is the number of points in the file, a<sub>i</sub> is the first basis???, b<..." Tag: Replaced |
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The {{FILE|IRCCAR}} file defines an | The {{FILE|IRCCAR}} file defines a discretized transformation path. Usually this is taken from an [[Intrinsic-reaction-coordinate calculations|intrinsic reaction coordinate]] (IRC - using {{TAG|IBRION}}=40), projected onto a small set of internal coordinates. It is required to define the path-based coordinates <code>IS</code> and <code>IZ</code> in [[ICONST#In_case_of_complex_coordinates|ICONST]]. | ||
However, this IRC is followed during a biased molecular dynamics (MD) simulation, similar to the [[Blue moon ensemble]] method. The Structure of the file is: | |||
N | N | ||
Revision as of 07:38, 11 July 2025
The IRCCAR file defines a discretized transformation path. Usually this is taken from an intrinsic reaction coordinate (IRC - using IBRION=40), projected onto a small set of internal coordinates. It is required to define the path-based coordinates IS and IZ in ICONST.
However, this IRC is followed during a biased molecular dynamics (MD) simulation, similar to the Blue moon ensemble method. The Structure of the file is:
N a1 b1 a2 b2 a3 b3 ... aN bN
where N is the number of points in the file, ai is the first basis???, bi is the second basis.
There is a guide on how to use this tag in the How-to ADD LINK.