[gmx-users] Energy Miinimization question

[Mishelle Oña]

Hello everybody,

I have a question about the final conformation after energy minimization. I am simulating a polymer in vacuo and I used steepest descent method for energy minimization. When I use an emtol=1000 the structure I get is linear. Then I tried an emtol=30 because another study about the same polymer used this value but the final structure has some rings, I am not sure why this happened.

Thanks for your help.

Mishelle