[gmx-users] (no subject)
mahboobeh.eslami at yahoo.com
Tue May 27 14:26:17 CEST 2014
hi GMX users
i want to use Reaction-Field for coulombtype in mdp file.
i dont know that what parameters must be added in mdp file.
i saw the following parameters in some of mdp fiels:
; Method for doing electrostatics
coulombtype = reaction-field
rcoulomb-switch = 0
rcoulomb = 0.80
; Dielectric constant (DC) for cut-off or DC of reaction field
epsilon-r = 1
epsilon-rf = 0
What values can rcoulomb-switch take?
what values are the best for epsilon-r and epsilon-rf?
Thank you sincerely.
More information about the gromacs.org_gmx-users