- #1
DinosaurChemi
- 5
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Hello,
My question stems from a research project of mine involving taking the normal modes of clusters of molecules from a potential. I was curious of the interpretation that can be made of normal mode vectors at a non-equilibrium structure, i.e something following a MD trajectory beginning at equilibrium. Following the normal mode analysis of a such a structure the vectors resemble those of the system at equilibrium. I understand that the lower frequency modes with imaginary frequencies indicate a transitional mode but do the higher frequency retain any meaning full description of the dynamics? Has anyone see this type of procedure used before?
Thanks for your time
My question stems from a research project of mine involving taking the normal modes of clusters of molecules from a potential. I was curious of the interpretation that can be made of normal mode vectors at a non-equilibrium structure, i.e something following a MD trajectory beginning at equilibrium. Following the normal mode analysis of a such a structure the vectors resemble those of the system at equilibrium. I understand that the lower frequency modes with imaginary frequencies indicate a transitional mode but do the higher frequency retain any meaning full description of the dynamics? Has anyone see this type of procedure used before?
Thanks for your time