diff --git a/README.md b/README.md index fdfa4b117183d69e5a21872aa7a421425bb07c90..0b7ade20dbd62740d837c040fe1764fbfc6ed592 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,28 @@ -# Kdna Afm Md +1. Prepare initial configutation -MD simulations in LAMMPS based on AFM data \ No newline at end of file +- go to "INIT" +- open the kDNA image (called crop.tif) +- create a binar mask w threshold > 65 (estimated using background mean intensity + 3 times its standard deviation) +- save thresholded image as skel.tif +- use image calcuator to "AND" original image and binarised one +- save as TIFF +- save as data matrix "matrix_w_intensity.txt" + +2. Map matrix of intensities to phantom beads + +- open bash.sh to set the parameters +- use bas.sh as "./bash.sh" in terminal to create initial configuration +- in gnuplot type + p "kdna.afm.data" i 0 u 4:5:3 palette +to visualise initial configuration + +3. Run LAMMPS simulation + +- go to "RUN" +- create a "parameters.dat" file with random seeds, e.g. +variable seed1 equal 4414 +variable seed2 equal 1123 +variable seed3 equal 9091 +- run as + ~/lmp_mpi -in run.lam +from terminal