[gmx-users] Simulated Tempering in Gromacs 5

Qin Qiao qiaoqin47 at gmail.com
Tue Feb 14 05:44:19 CET 2017

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.



PhD in Bioengineering
The Hong Kong University of Science and Technology

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