Hi, I did some experiments with a harmonic oscillator (diatomic molecule without charge en LJ parameters) using the v-rescale thermostat. First I ran a simulation in the NVE ensemble with a time-step of 0.0001ps, total energy was constant here.
Then I tried simulating the system with the v-rescale thermostat, same time-step of 0.0001ps and tau_t=100,10,1,0.1,0.01,0.001. For none of those simulations the effective energy was conserved. (effective energy should be a conserved quantity for NVT simulations with v-rescale thermostat, JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 1 Article Number: 014101 Published: JAN 7 2007 ) So what is going wrong here? Would one expect this thermostat to fail for such system (e.g. a simple Nose-Hoover is known to fail for the harmonic oscillator)? Thanks in advance, Servaas _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
