[gmx-users] Simulated tampering using GROMACS software package (protein+membrane)

[KRISHNA PRASAD GHANTA]

You can increase temperature by simulated annealing. See gromacs mdp option

On Fri, Jul 26, 2019, 17:07 Pratiti Bhadra <pratiti.bhadra at gmail.com> wrote:

> Dear User,
>
> I am trying simulated tampering with Gromacs 2018.1
>
> mdp setting with
>
>
> nstexpanded = 100
> simulated-tempering = yes
> sim-temp-low = 300
> sim-temp-high = 355
> simulated-tempering-scaling = linear
> init_lambda_state = 0
> temperature_lambdas = 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45
> 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90 0.95 1.00
>
> But temperature of simulation is not shifting. it is always 300.
> I am pulluzed, what I am doing wrong and what parameters I have to set.
>
> Regards,
> Pratiti
>
> --
> Pratiti Bhadra
> Post Doctoral Research Fellow
> University of Macau, Macau, China
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