As you set smaller emtol you do better and longer minimization. So with 1000
you stop simulation way before polymer forms some rings. You can check video
with VMD Chimera or something.
On Saturday, April 1, 2017 8:25 PM, Mishelle Oña
wrote:
Hello everybody,
I have a question about t
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
