I'm trying to add two dummy atoms into the system. In the attached test
case, there are two
cyclo-Hexane molecules defined in the data file and two extra dummy atoms at
I used a fix nvt for all real atoms. I hope I can exclude the dummy atoms
for the simulation.
But I got 'nan' output for the energy output, vdW term. Can anybody find out
where is wrong?
And maybe show me how to add 'dummy' atoms in a proper way. Thanks!