I am trying to understand the m-xyz file format and methods for creating them for animations.
Please can someone explain the origin of the "FOR REACTION COORDINATE" data item in this sample m-xyz file?
Does Jmol make any use of this data?
cyclohexane_movie.xyz from http://jmol.sourceforge.net/demo/animation/
18
HEAT OF FORMATION = -38.59443 KCAL = -161.47910 KJ; FOR REACTION COORDINATE = -176.55290 DEG
C 0.0000 0.0000 0.0000
C 1.5158 0.0000 0.0000
C 2.0591 1.4144 0.0000
C 1.5171 2.2065 1.1728
C 0.0013 2.2193 1.1610
C -0.5553 0.8094 1.1544
snip
<x-tad-smaller>All the best
Nick
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- [Jmol-users] m-xyz files "FOR REACTION COORDINATE"? Nick Greeves
