[gmx-users] Epsilon-rf

Maryam Kowsar maryam.kowsar at gmail.com
Tue Apr 28 19:52:08 CEST 2015


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>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list