Is there a built-in method to ramp the coefficients of various pair potentials smoothly from a starting to finishing value over the course of a simulation run? There are various ways to do this for temperature/pressure. The most obvious use for this would be free energy perturbation type runs or in pre-equilibration configuration setup, e.g.
Chris
nope (except for pair_style soft) - but you could put a loop in your
input script and reset
the coeffs every iteration with a variable, e.g.
loop:
pair_coeff ...
run ...
jump ...
Steve
It occurs to me you could also write a fix to do this,
w/out changing or needing a new pair_style. It could
adjust the params and force the pair_style to re-compute
other derived quantities on the fly.
Steve