Modify and re-run

Typical adjustments that need to be done:

• Adjust the weights of xlink (x_weight), alternative positions (discrete_restraints_weight) etc.

  • Currently, you would run the first run and adjust the weights so the scores are of similar scale.

• Adjust KT in MonteCarlo Simulated Annealing so it is on the same range as the total score (e.g. for score of 100000 you would not use KT of 1 but rather 100-10000)

• Increase/decrease resolution to adjust the speed of calculations

• Add/remove flexible beads

• Modify sampling protocol

• Add additional restraints

Was the calculation quick?

Then you may consider increasing the resolution in params.py of the representation to a higher one (i.e. resolution) hence probably more accurate one, e.g.: setting:

struct_resolutions = [0]