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Algorithmic supplement to "On the Validation of Protein Force Fields Based on Structural Criteria"

M Stroet, M Setz, T Lee, A Malde, G van den Bergen, P Sykacek, C Oostenbrink and A E Mark

License

The code in this repository is provided under a GPLv3 license without any warranty. When using the code we would however ask you to follow the usual scientific conduct and to cite the above mentioned publication.

To install prerequisits

Operating system

The sources were developed under the latest Ubuntu LTS ™ Canonical Ltd. release but should work on all current operating systems. Other operating systems will however require to modify the installation procedure and perhaps the latex command.

R and libraries

The data analysis supplement was produced with the open source statistics environment R (R version 4.1.2) and knitr under a Debian ™ SPI derived Linux distribution. To run the analysis the following R packages must be available: "kableExtra", "lme4", "emmeans", "car", "lattice", "nlme" and "dplyr". To install these packages we provide the R script prep.R in the root folder of this repository and a bash schript install.sh which executes the installation. The notoriously fragile nature of R library interfaces may require to update the R code in ff_validation.Rnw if different R versions should be used.

LaTex

R will produce a tex file which requires a working installation of LaTex to compile to a pdf file. The installation procedure of LaTex is system dependent and thus not covered here. We refer insted to the many online references which cover this topic for all major operating systems.

To reproduce the analysis

  1. launch R

  2. Type the commands "library(knitr)" and "knit('ff_validation.Rnw')" on the R command line to run all analyses and create the file "ff_validation.tex"

  3. Run the command "pdflatex ff_validation.tex" in a terminal.

These steps are combined in the bash script gendoc.sh which may be run instead. Depending on the numerical capabilities of the used hardware and the optimization levels of the numerical system libraries, the production of the pdf document will take between 1/2 and 1 hour.

v1.0 Dec. 2023

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knitr document for statistical analysis of force fields in molecular simulation.

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