Hi everybody,
I am trying to simulate CO2 in bulk at NTP. I have considered CO2 as three atom rigid molecules. I use fix rigid to that. Now the problem I am facing is regarding the energies. The potential energies as well as total energies are positive. To check whether overlapping of molecules causes this problem I have tried to simulate putting only two molecules in the simulation box. Even in this case also the energies are positive. When I visualize the trajectory I do not see any overlapping of the two molecules. They stay far apart. Now I do not understand why it is like this. I am not able to figure out where I am going wrong. Can any body suggest or comment something which will help me to resolve the problem. I have posted the input script as well as as the data file for the two molecule case. Thanks in advance.
co2_rigid.data (753 Bytes)