[gmx-users] Reaction-Field for coulombtype
mahboobeh.eslami at yahoo.com
Tue May 27 15:38:28 CEST 2014
On Tuesday, May 27, 2014 4:42 PM, Mahboobeh Eslami <mahboobeh.eslami at yahoo.com> wrote:
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.
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