GROMACS version: 2020.1
GROMACS modification: Yes/No
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Hello!
I tried to generate conformers using GROMACS. I used this article: https://computational-chemistry.com/en/blog/conformational-search-gromacs/
I upload my project and scripts here: https://disk.yandex.ru/d/5zAhtKz6YhF2yA
I now see that molecular structure doesn’t fix and atoms have random places during the simulation. I tried to have enough box in PBC.
In ideal i need to have low-energy conformations in dielectric medium.
Can anyone help me with this?
Thank for help.