[gmx-users] Reaction-Field for coulombtype

Mahboobeh Eslami 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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