[gmx-users] Twin-range and rcoulomb error
Gonzalez Fernandez, Cristina
cristina.gonzalezfdez at unican.es
Tue Nov 27 12:07:49 CET 2018
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,
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
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.
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
> When I try to generate the tpr file, I obtain this error:
> rcoulomb must not be greater than rlist (twin-range schemes are not
> 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,
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