I thought setting tau_t=0 for some of the groups means that they're not coupled. That is tau_t would in fact be infinite, but that would be more difficult to input, whereas if tau_t were actually equal to zero the situation (as you described it) would lack physical significance... Since only the Nose-Hoover thermostat gave me any trouble with setting tau_t=0, I thought this was already set as described above for all other thermostats (not including the SD thermal-coupling scheme). This was addressed in the past by Mark, David, you and myself :
http://gromacs.5086.n6.nabble.com/SD-temperature-coupling-groups-tp4388610p4388614.html And also: http://gromacs.5086.n6.nabble.com/Temperature-de-coupling-in-Langevin-Dynamics-tp4457944.html If my system is [ 0 1 ], my t coupl grps are [ 0 1 ] (i.e. diatomic, thermal-coupling group for each atom), and I want to tell GMX to thermally couple atom 1 with tau_t=1ps and NOT couple atom 0 at all: How would I do so in v-rescale? How would I do so in Nose-Hoover? How would I do so in SD? -- View this message in context: http://gromacs.5086.n6.nabble.com/RE-Discontinuity-in-first-time-step-velocities-for-diatomic-molecule-locally-coupled-to-thermal-drain-tp4999293p4999449.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
