GROMACS version:2018
GROMACS modification: Yes/No
I am performing MD simulation using Kirk wood Buff force field. In the equilibrating step I have included Parinello Rahman pressure coupling algorithm. And when I equilibrate the system I get a warning
You are generating velocities so Iam assuming you are equilibrating a system. You are using Parinello-Rahman pressure coupling, but this can be unstable for equilibration.If your system crashes, try equilibrating first with Berenden pressure coupling. If you are not equilibrating the sytem, you can probably ignore this warning
Then in the equilibrating command I used -maxwarn option and continued without an error and warning. Is it OK or do I have to equilibrate the system with berendsen coupling?
The same warning appears when I give the production run also. But -maxwarn option worked.
So please tell me using that option is wrong?