[gmx-users] Simulated Tempering in Gromacs 5

[Qin Qiao]

Dear all,

I was trying to run a Simulated Tempering simulation with Gromacs 5.0.7.

After adding the following parameters to the mdp file, I got Segmentation
fault after grompp:
"""
 simulated-tempering = yes
 sim-temp-low = 310
 sim-temp-high = 350
 simulated-tempering-scaling = linear
 temperature-lambdas = 0. 0.25 0.5 0.75 1
"""

I was puzzled... Could you please help explain a bit? Thanks in advance.

BTW, I am also wondering how to input the weights of temperatures used in
the Simulated Tempering.

It would be really appreciated if you could help me figure it out.


Best,


Qin

-- 
PhD in Bioengineering
The Hong Kong University of Science and Technology