I am trying do run some protein unfolding simulations in explicit solvent that use the AXD CHARMM module, with input generated using default settings for the protein solution system on the solution builder of charmm gui.
For my code to run I need to give set a value to the parameter events - the number of collisions with a boundary before the trajectory can diffuse across the boundary separating its current box from the next. Events has to be large enough that the system spends enough time in a box for the water to relax around it, and then gets good sampling of the box after water relaxation.
Does anyone have any idea how long it takes for a protein solution system to relax so that I can get an idea of the minimum time I need to confine my protein to each box?
I'm new to charmm and have never used explicit solvents before
Thank you in advance
When doing advanced sampling of protein conformations, how long should it stay in each conformation for the water to relax