[gmx-users] infinite force at the membrane lipid

[Vy Phan]

Dear All gromacs Users,

I want to run the membrane protein simulation. I run the energy
minimization for membrane and protein separately.
After that I combine protein  and lipid together and remove the overlapping
molecules.
when I run energy minimization I got the error "inf at atom on lipid". I
remove the lipid which includes this atom.  I got the error several time
and I repeat remove lipid. I see the "inf at atom on lipid" always happens
on lipids which locate at the wall (at the boundary of unit cell).

I successfully run one time when I remove  lipids have error, another was
failed.

I wonder why the error "inf at atom on lipid" always happens on lipids
which locate at the wall. Maybe I did something wrong about periodic
boundary condition.

Thank you for any thoughts.

Best regards
Tuong Vy