Hi,
That's still not going to have any effect. You're probably referring to
ref-t, which is exactly what simulated annealing is documented to replace.
Mark
On Tue, Sep 26, 2017 at 3:15 PM lan hoa Trinh wrote:
> Thanks! sorry for the spelling error, I just meant tcoupl.
>
> Sent from my iPhone
Thanks! sorry for the spelling error, I just meant tcoupl.
Sent from my iPhone
> On Sep 26, 2017, at 6:30 AM, Mark Abraham wrote:
>
> 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/
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
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
