GROMACS version: 2022 and 2024
Dear GMX users:
I am trying to simulate HKUST-1 MOF. I made a supercell of 2×2×2. As you know, when a supercell is created, a default box is also defined that covers the whole supercell (i.e., equal to the size of super cell). The problem is that when I increase the box size to add other things like a drug, I encounter this error at the grompp level:
The largest distance between excluded atoms is 1.725 nm, which is larger than the cut-off distance. This will lead to missing long-range corrections in the forces and energies.
I also had the same problem with the simulation of MFI Zeolites. I have tried with Gromacs versions 2022 and 2024, but the problem remains.
What should I do to solve this problem? The supercell is periodic. May it be the problem?
Thank you in advance