No rotatable molecules in box 1

Hi,

I am getting "No rotatable molecules in box 1" error if I try to simulate GCMC with low coverage. Shouldn't the simulation keep running if all molecules are deleted? Then the only possible move that should be attempted is insertion. Instead, a rotation move appears to be attempted and of course the simulation can't rotate a molecule that doesn't exist. But shouldn't it be possible to have some configurations with 0 molecules in the system? Then on average, you would get a non zero, but less than 1, number of molecules adsorbed?

Also if I try to use dihedral moves, I am getting

"forrtl: severe (408): fort: (2): Subscript #1 of the array NDIHEDRALS has value 3 which is greater than the upper bound of 2"

Sometimes I'm getting an error message about species 3 not having any dihedrals even though I only have 2 species in my system.

I'll attempt to isolate a simple case which demonstrates these issues, but I wanted to go ahead and pass along what I'm seeing.

Thanks.

Josh

Yes, I believe the dihedral error was when there were no molecules in the box. I will have to double check though. I will let you know. I ended up taking the dihedral move out completely, so I'll have to add it back in and rerun. Will let you know if I still see it.

Thanks.

Josh

Seems to be working. Thank you.