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spiwokv / metadynminer3d

Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)
GNU General Public License v3.0
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Error in read.hills3d #1

Open koroki opened 1 year ago

koroki commented 1 year ago

Dear developers, I'm working with 3 CV metadynamics with plummed and CP2K. Specifically, PLUMED: Version: 2.8.0 and CP2K version 2022.1. I found your package when I tried to find the minimums. I install R in my Linux computer (R version 4.2.2) and I install metadynminer3D via the R repositories (install.packages("metadynminer3d")). Until here, all it is ok. But, when I tried to read the hills, it fails.

For example, I tried to read the second file of Hills and I obtained the following error:


Error in read.hills3d("HILLS/HILLS.1", per = c(TRUE, TRUE, TRUE)) : 
Error: Number of columns in HILLS file must be 9 or 10 (3D)

And, this is true, my Hills files have 13 columns. #! FIELDS time d1 t1 t2 sigma_d1_d1 sigma_t1_t1 sigma_t2_t2 sigma_t1_d1 sigma_t2_t1 sigma_t2_d1 height biasf clock Did I do anything wrong?

spiwokv commented 1 year ago

Just question, did you use multiple walkers?

koroki commented 1 year ago

Yes, 6.