[gmx-users] Twin-range and rcoulomb error

[Mark Abraham]

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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