Dear developers and users
I’m new on LAMMPS and need an illustrative tutorial to learn soon how to carry our umbrella sampling in lammps. I’ve already got familiar with colvar but it is really intricate.
Could anybody introduce me a tutorial to learn umbrella sampling as simple as possible?
Many thanks in advance
Dear developers and users
I’m new on LAMMPS and need an illustrative tutorial to learn soon how to carry our umbrella sampling in lammps. I’ve already got familiar with colvar but it is really intricate.
Could anybody introduce me a tutorial to learn umbrella sampling as simple as possible?
use google. the way how umbrella sampling works, it is very independent from the MD code used.
so you can use any existing tutorial for any MD code that is suitable to your expectations.
axel.
Hi Amir, some of the NAMD tutorials can also be used for this purpose. Obviously, anything outside the Colvars configuration file will be different in LAMMPS.
Please also keep in mind that umbrella sampling only describes the enhanced-sampling method. There are multiple ways of computing free-energy differences. Some tutorial pick one (e.g. WHAM), but you should get familiar with the literature first. The type of collective variable and the type of system is extremely important, because these methods rely on a large separation of time scales between properties of the collective variables of choice and the other degrees of freedom.
I would even add that you need to first pick the type of collective variable that you need before you pick umbrella sampling vs. other methods.
Giacomo