[gmx-users] reaction field and permittivity

[Johnny Lu]

thank you very much.

On Thu, Sep 10, 2015 at 4:43 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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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