I have a question about fixing graphene oxide sheet for simulation with gromacs
I used three methods to MD Simulation of graphene oxide, but unfortunately, in the next stage, I encountered problems with nvt and npt step.
In the first method, I used the strong position restrained and used the command, however, I encountered the collapse of the graphene oxide sheets.
In the second method, I used the option of freezing and fixing the graphene oxide screen and modified the parameters related to mdp file, in which case I should have used the group algorithm instead of verlet, which is obsolete according to the new versions of Gromacs.
In the third method, I used the method of setting non-banded parameters to zero, which was mentioned in the articles, but again, the results were not acceptable.
Thank you for helping me if you have experience in this field.
Thank you Vadim S. Gorshkov
In your opinion, which method is better for fixing graphene?
1-I mean keeping the page fixed and the bonds not opened
2- graphene oxide
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Carbon Materials
- Graphite
- Graphene