21 December 2022 0 9K Report

I am using tcl scripts in VMD to calculate several properties of my simulation including RMSD, RMSF, H bonds, etc. However, I would like to perform principal component analysis (PCA) on my trajectory and cannot find any example tcl scripts online to do this. Is it possible to do PCA in a tcl script?

I have seen that PCA can be done in VMD with ProDy, but I have had significant trouble trying to use it on my Windows computer. Additionally, the rest of my analysis is located in one tcl script, so it would be much faster if I could just add a few additional lines to my existing script to perform PCA as well rather than needing to use another software/option just for PCA.

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