[gmx-users] Epsilon-rf

[Maryam Kowsar]

If I use PME there's no need to find epsilon-rf, but I have to change some
other parameters. I will try it.
Thank you very much Alex!

On Tue, Apr 28, 2015 at 11:31 AM, Alex <nedomacho at gmail.com> wrote:

>  With reaction-field-zero, the only option is epsilon-rf=0. That aside,
> if the nanotube is small, i would use cut-off electrostatics with
> coulomb-cutoff comparable to the length of the tube.
>
> If the tube is long, I would use standard pme. I would be extremely
> careful about using truncated electrostatics in general. Given the above, I
> am not sure I understand what's there to calculate, unless you mean running
> a simulation and _obtaining_ a dielectric property as a result. In that
> case, given you system, it is a completely different discussion.
>
>
> Alex
>
>
> MK> Not a poorly formed but a general question!
>
> MK> You are right about reaction-field-zero. reaction-field leads to
>
> MK> bad energy conservations. So, I decided to use reaction-field-zero
>
> MK> but as I have some charges I don't know what to do with them. I
>
> MK> have a CNT in which there are some ions. I want to calculate the
>
> MK> epsilon-rf for it. I don't know if epsilon-rf belongs to the whole
>
> MK> system and if so, how I should calculate it.
>
> MK> thanks!
>
>
>
>
> MK> On Tue, Apr 28, 2015 at 10:50 AM, Alex <nedomacho at gmail.com> wrote:
>
> MK> That's a pretty poorly formed question, including the part where you
>
> MK> actually "calculate" the epsilon-rf value. Can you please try again
> with
>
> MK> a description of your system?
>
>
> MK> Alex
>
>
> MK>> Dear all,
>
> MK>> I use reaction-field-zero as the coulombtype for my system. I wonder
> how I
>
> MK>> should choose the right epsilon-rf. How can I calculate the dielectric
>
> MK>> constant in the system?
>
> MK>> Thank you.
>
>
>
>
>
>
>
>
>
> --
>
> Best regards,
>
>  Alex                            mailto:nedomacho at gmail.com
> <nedomacho at gmail.com>
>
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