[gmx-users] Temperature Annealing

abdus sabuj sabujbuetche at gmail.com
Mon Jan 25 19:25:16 CET 2016


Dear gmx users,

I am trying to get viscosity as a function of temperature. So I have put
the following annealing inputs to the mdp file.

;simulated anneling
annealing         = single
annealing-npoints = 6
annealing-time    = 0 2000 4000 6000 8000 10000
annealing-temp    = 300 310 320 330 340 350

i.e, at 10ns, the temperature should be at 350K, right? But I saw after my
npt simulation that, the last temperature reached at 400K. Why that's
happening, did I make any mistakes?

Thanks,
Sabuj


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