[gmx-users] Energy Miinimization question
samimishu at hotmail.com
Sat Apr 1 19:25:19 CEST 2017
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.
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