Hi! I’m trying to run a NVT equilibration on my system made up by a gold surface with ligands. At the end of the process, a warning message appears:
WARNING 1 [file nvt2.mdp]:
The switching range should be 5% or less (currently 20.83% using a
switching range of 0.950000-1.200000) for accurate electrostatic
energies, energy conservation will be good regardless, since ewald_rtol =
1e-05.
I use these parameters in mdp file
rlist = 1.20
cutoff-scheme = verlet
;Electrostatics
coulombtype = PME_switch ; Treatment of long range electrostatic interactions
rcoulomb_switch = 0.95 ;
rcoulomb = 1.20 ; Short-range electrostatic cut-off
My supervisor told me that it could be a problem related to the buffer between the cut-off and the rlist value and she told me to change the rlist parameter but at the end of the simulation the result is the same. What should i do?
Thanks!
Serena