i performed a MD simulation in NVT ensemble using berendsen thermostat, now, one of the reviewers says that NVT ensemble is based one Nose-Hoover thermostat not berendsen
I got a little confused
Because the Berendsen method relaxes very quickly and has small fluctuations, it is useful for equilibration. This is a known practice in the field and is often stated offhand in many papers. Beyond this purpose, you should not use this thermostat during data collection.
The Berendsen weak coupling method does not produce velocity distributions consistent with the NVT ensemble. Therefore its used is strongly discouraged for any purpose except equilibration. Nose-Hoover or the Bussi velocity rescaling method are better choices.
Berendsen gives correct canonical ensemble averages but not correct fluctuations. NH gives proper canonical ensemble but one has to be careful at the choice of the coupling constant. Do not use NH for equilibration: it has a terrible inertia.
Dear Dr. Donadio you mentioned that NH thermostat is not suitable for equilibration, why? would you please introduce a paper in this regard?
Dear Dr. Lemkul
i performed the simulation for equilibration before the main simulation. You mentioned that berendsen can be suitable for equilibration, right? Would you please suggest me some related references?
Because the Berendsen method relaxes very quickly and has small fluctuations, it is useful for equilibration. This is a known practice in the field and is often stated offhand in many papers. Beyond this purpose, you should not use this thermostat during data collection.
Ok, i used berendsen thermostat only for equlibration.
Data collection was performed during a simulation in NVE
Thank you
the quantity that should be simulated is temperature gradient, so i can not use T constant ensembles
It is better to use Berendsen for equilibration and then NH for production run.
I may be partial, however, we got very good performances both for equilibration and production in the NVT ensemble with stochastic rescaling: http://scitation.aip.org/content/aip/journal/jcp/126/1/10.1063/1.2408420
We also tested when NH thermostat breaks down for a LJ crystal.
Non-ergodicity of NH has been discussed in some papers, such as this one: http://dx.doi.org/10.1080/08927029908022062
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