GROMACS version: 2020.02
GROMACS modification: Yes/No
I have done a 500ns simulation of a protein (256aa) using Gromacs. While analyzing in VMD, I found that the protein gets slightly out of the box after 420ns. Also, the RMSD score seems to increase after about 350ns. Why is this happening?
I have used AMBER99SB-ILDN forcefield. Padding distance was 1.1 and box volume was 512 nm3.