Hi, It'll equilibrate if you leave it alone long enough at an annealing point, as normal. See http://manual.gromacs.org/documentation/2016.4/user-guide/mdp-options.html#simulated-annealing. I don't know what you mean by referring to the non-existent t_couple
Mark On Tue, Sep 26, 2017 at 8:49 AM Hoa Trinh <[email protected]> wrote: > Hi all, > I would like to cool my system from 200K to 100K via multiple intermediate > temperatures and at each temperature, the system is equilibrated for a > while before decreasing temperature. > I am thinking of doing something like this: > annealing_temp = 200 150 150 100 100 > But I am afraid this is not going to equilibrate my system at 150K since I > only have one value of t_couple in mdp file. That means I can only choose > to equilibrate my system at either 150K or 100K. > So how can I equilibrate my system at each temperature in simulated > annealing? > I am looking forward to hearing from you. > Thanks in advance! > Best regards, > *Lan Hoa* > -- > 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 [email protected]. > -- 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 [email protected].
