GROMACS version:2018
GROMACS modification: Yes
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Hi,
If we have three layers of boron nitride slabs that are placed on top of each other and immersed in a solvent.
How can we make each of the boron nitride layers move in the box space and among the solvent molecules, and disperse in the box space as the simulation time progresses?
If we use the freeze group and the freeze dimensions, these layers will be completely fixed, and if we do not freeze, boron and nitrogen atoms will separate from the layers and lose their original structure.
Is there another possibility?
Hi,
You can apply restrains (e.i distance restrain) between atoms such as they keep the original configuration.
Best regards
Alessandra
Thanks
Dear maryam.sn,
I have some simple question, maybe you can help me. What force field are you used to simulate boron nitride layer in GROMACS?
Best regards,
Yel21