[gmx-users] Twin-range and rcoulomb error

[Mark Abraham]

Hi,

Indeed, the docs were not cleaned up until March 2018. In this regard, the
2018 documentation reflects what 2016 did.

If you want to use such models, you need GROMOS or older GROMACS.

Mark

On Tue, Nov 27, 2018 at 12:08 PM Gonzalez Fernandez, Cristina <
cristina.gonzalezfdez at unican.es> wrote:

> Hi Mark,
>
> I have installed Gromacs 2016.5. I have been using this web manual for the
> mdp settings that is also for 2016.5 version:
> http://manual.gromacs.org/documentation/2016.5/user-guide/mdp-options.html
>
>
> In this page, "Reaction-Field: Reaction field electrostatics with Coulomb
> cut-off rcoulomb, where rlist >= rvdw"  and "Twin range cut-offs with
> neighbor list cut-off rlist and VdW cut-off rvdw, where rvdw >= rlist".
>
> Is there a more updated manual for my version?
> Can I use a rlist value different from rcoulomb and rvdw?
>
> Tank you in advance,
> C.
>
> -----Mensaje original-----
> De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] En nombre de Mark
> Abraham
> Enviado el: martes, 27 de noviembre de 2018 11:45
> Para: gmx-users at gromacs.org
> CC: gromacs.org_gmx-users at maillist.sys.kth.se
> Asunto: Re: [gmx-users] Twin-range and rcoulomb error
>
> Hi,
>
> Seems like the documentation you are reading is older than your installed
> software. Twin-range has not been supported since GROMACS 2016. Such setups
> are not known to sample a known ensemble, and require the use of
> thermostats to not leak energy.
>
> Mark
>
> On Tue, Nov 27, 2018 at 11:25 AM Gonzalez Fernandez, Cristina <
> cristina.gonzalezfdez at unican.es> wrote:
>
> > Dear Gromacs users,
> >
> >
> > I am trying to perform the NVT equilibration of a lipid in water.
> > According to the manual, for coulombtype=Reaction-Field, rcoulomb must
> > be higher than rlist. Therefore, I have set rcoulomb=1.4, rvdw=1.4 and
> > rlist=0.8 in order to use twin-range schemes. Besides, I have set
> > cut-offscheme=group.
> >
> > When I try to generate the tpr file, I obtain this error:
> >
> >
> > rcoulomb must not be greater than rlist (twin-range schemes are not
> > supported)
> >
> >
> >
> > However, manual explains twin-range and in it is stated that rcoulomb
> > must be higher than rlist for the reaction-field. How can I solve this
> error?
> >
> >
> > Thanks in advance,
> >
> > C.
> > --
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