Dear all, I'm trying to receive thermal properties of a LJ liquid by performing a NPT simulation. To ensure the simulation is in the canonic ensemble, I've chosen the Nose-Hoover thermostat and the Parrinello-Rahmann barostat. I performed several runs with different values for tau_t and tau_p. The results showed, that the property which I am looking for depends on the value of these two parameters. Does anybody know, how to chose these values to get fluctuations, which correspond to the canonical ensemble?
Rolf _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
