GCMC + NVT simulations

You are trying to insert water in to a system which contains bonds and no angles. But the topology of water molecule contains angles.

Try inserting the following lines in the data file.

X extra angle per atom

X is a number based on the topology of the molecule that you are inserting



I did try that and found the same error. I got to know from axel the latest attachement i had provided are broken.

Therefore, i am doing it again just to make sure, you can reproduce the issue.



spc.txt (675 Bytes)

read.data (49.5 KB)

in.lammps (1.14 KB)