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

[Pratiti Bhadra]

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