[gmx-users] reaction field and permittivity

[Justin Lemkul]

On 9/10/15 4:40 PM, Johnny Lu wrote:
> Dear Users,
>
> I used mdp file at the following url for NVE vacuum simulation
> http://shourjya.thinkbiosolution.com/wp-content/uploads/2013/02/nvevaccmdp1.txt
>
> Does epsilon_rf affect the simulation?
>
> epsilon_rf is dielectric constant beyond the cut-off.
>

No.

> Since I set 0 for all the cut-off, the cut-off should be infinity. Does
> that means the epsilon_rf never get used ?
>

Yes.

> Also, epsilon_r = 1. So the simulation will always use the vacuum
> permittivity when calculating coulombic interactions?
>

https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2004-March/009650.html

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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