GROMACS version: 2024.1
GROMACS modification: Yes/No
Here post your question
I am simulating a protein channel embedded in a POPE lipid bilayer.
To decrease the computational cost I want to lower the size of the system by lowering the system size.
However, then the protein channel may tend to move through the XY plane of the lipid membrane and pass the box boundaries. If this will happen, I think it will bother my process even if the PBC conditions are applied.
So, I am looking to apply flat bottom position restraints to keep the protein on the centre of the bilayer wrt XY plane.
My problems are,
- Is it correct to apply flat bottom position restraints during production runs?
- I would be grateful if someone give me a brief explanation on how to apply flat bottom position restraints. In the Gromacs manual, it is bit complex to understand the proper way, for me.