[gmx-users] Equilibration at each temperature in simmulated annealing
lan hoa Trinh
trinhlanhoa at gmail.com
Tue Sep 26 15:15:15 CEST 2017
Thanks! sorry for the spelling error, I just meant tcoupl.
Sent from my iPhone
> On Sep 26, 2017, at 6:30 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> It'll equilibrate if you leave it alone long enough at an annealing point,
> as normal. See
> I don't know what you mean by referring to the non-existent t_couple
>> On Tue, Sep 26, 2017 at 8:49 AM Hoa Trinh <trinhlanhoa at gmail.com> 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
>> 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
>> * 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-request at gromacs.org.
> 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-request at gromacs.org.
More information about the gromacs.org_gmx-users