[gmx-users] How to establish temperature variations during a simulation.

Mark Abraham mark.j.abraham at gmail.com
Sun Apr 7 22:06:24 CEST 2019


You can make stepwise variation with simulated annealing, but of course
you'd need to consider waiting for equilibration at each stage


On Sun., 7 Apr. 2019, 20:34 Edjan Silva, <edjan.silva at esenfar.ufal.br>

> Dear users, I'm doing simulations with small molecules in implicit solvent.
> I'm using different temperatures. I wonder if it is possible to establish
> temperature variations during a single simulation. (For example: 100ns
> simulation where the temperature ranges from 220 K-330 k).
> Kind regards,
> Edjan.
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