[gmx-users] Simulated Annealing on Gromacs 2019

Li, Shi sli259 at g.uky.edu
Wed Feb 20 16:26:29 CET 2019

Hi GMX users,

I am running an annealing simulation with version 2019, I found that once I
have the annealing section in my .mdp file. The temperature coupling
information is not recognized and written into the mdout.mdp. And my
simulated annealing process was kept at 0 K through the whole time. Once I
remove the annealing section, everything runs fine. Can anyone help me look
into this issue?

Here is the annealing section I used.

*; Simulated Annealing*
*annealing                    = single                 ; Single, linear
sequence of annealing points.*
*annealing-npoints       = 2                         ; two reference points
(beginning & end)*
*annealing-time           = 0  14000               ; Time (NOT step number)
to change temperature.*
*annealing-temp          = 100 800  *


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