[gmx-users] energy minimization problem

[Ming Tang]

Dear all,

I am working with a triple helix containing around 1000 amino acids per chain using martini force field. After energy minimization until it cannot be minimized any more, I moved to NPT, but got LINCS error after thousands of steps. Following Justin's advice on LINCS error, I checked all of the possible causes in blowing up page, but still did not find the reason. Later, I created a smaller model including 30 amino acids per chain, and found it could be move forward to dynamic simulation smoothly using the same control files. Does this mean that my control files are ok?
I noticed that the minimization was not good enough when working with my real triple helix, as it got stuck in a certain atom (Epot does not change). I have tried to change to use cg algorithm, but got no improvement. Could anybody tell me how to further minimize my triple helix. I got stuck here for 3 days.

Thanks in advance.