number of steps * delta lambda does not equal 1 in FEP
Summary
When running Non equilibrium FEP, the perturbation from 0-1 fails due to "number of step" * "delta_lambda" != 1.
This issue only exists in gromacs version 2022
Exact steps to reproduce
Number of steps = 100000 1/"Number of steps" = 1e-05
; Run parameters
integrator = sd
nsteps = 100000
dt = 0.002
nstcalcenergy = 1
nstdhdl = 1
free-energy = yes
init-lambda = 0
delta-lambda = 1e-05
sc-alpha = 0.3
sc-sigma = 0.25
sc-power = 1
sc-coul = yes
ERROR 1 [file MDP/X.mdp]: With init-lambda = 0 and delta_lambda = 1e-05 and no explicit input, coul-lambdas and vdw-lambdas will be greater than 1 after step 99999 of in total 100000 steps. This is not compatible with using soft-core potentials.