Why minimization becomes inf?

User discussions
1

GROMACS version: 2019
GROMACS modification: Yes/No

Hi,
I am simulating a system where it is consisted of ions, water, and membrane, and wall.
I programmed the wall.
so the schematic of the system is like wall, ions and water, then we have 3 membrane sheets on top of one another that is to say the distance between them is ~ 0.3 nm, and finally we have pure water.
The box size is ~ 30 3 3 nm.
My problem is that when I simulate the system without a pure water reservoir, I can get a reasonable maximum force; however, when I put the reservoir, the maximum force becomes inf. Also, when I checked min.gro on VMD, I saw that ions had moved to the reservoir of pure water and they were crystalized kinda.
I would be appreciative any hints on this.
I have also attached my min.top and conf.gro.
min.log (16.2 KB)
min.top (1.7 MB)

Thanks.

2

It is difficult to say without the coordinate file, but my guess is that your system is unstable due to, e.g., atoms overlapping or broken (too long) bonds.

3

Thanks,
it was overlapping.