IRCCAR: Difference between revisions
Removed redirect to Construction:IRCCAR Tag: Removed redirect |
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==Related tags and articles== | ==Related tags and articles== | ||
{{FILE|ICONST | {{FILE|ICONST}} | ||
==References== | ==References== | ||
[[Category:Files]][[Category:Input files]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]][[Category:Transition states]] | [[Category:Files]][[Category:Input files]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]][[Category:Transition states]] | ||
Revision as of 10:31, 19 June 2026
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 [1].
However, this path is followed during a biased molecular dynamics (MD) simulation, similar to the Blue moon ensemble method, metadynamics, and other advanced MD aproaches [2]. The structure of the file is:
M chi_1(1) chi_2(1) ... chi(r)(1) chi_1(2) chi_2(2) ... chi(r)(2) ... chi_1(M) chi_2(M) ... chi(r)(M)
where M is the number of points in the file and chi_j(i) is [math]\displaystyle{ \tilde{\chi}_k(i) }[/math], the discretized transformation path in terms of internal coordinates, taking values between 0 and 1.