On page 014101-3, the Bussi paper (http://dx.doi.org/10.1063/1.2408420) mentioned: "On the other hand, for coupling constant approaching infinity,the Hamiltonian dynamics is recovered." Does that means that for a large enough coupling constant, the velocities are nearly not rescaled, and the dynamics (like rate of motion) would be same as that of NVE?
A larger coupling constant, means a smaller diffusion coefficient in the axillary dynamics by equation 6. While the effects of the velocity rescaling at each step will accumulate, a larger coupling constant means the thermostat perturb less of the dynamics, and the resulting dynamics is closer to a NVE simulation. There is no worry that the thermostat would suddenly rescale the dynamics every x step, because in the procedure of the thermostat, the velocities are rescaled every step, regardless of the coupling constant. I guess, if I pick a coupling constant that is just small enough to keep the energy conserved, I would get a NVT simulation that is as close as a NVE simulation as possible. Is this correct? -- 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-requ...@gromacs.org.
