[lammps-users] LAMMPS nemd input file

HI

I’m a first year grad student working on a research project for the summer. I am supposed to be using the NEMD aspect of LAMMPS for my project. I am having some problems changing the input file to fit my project. I’m supposed to use it to determine how CO2 and water binds and i am trying to first get a water molecule or CO2 molecule and i really dont know where to begin. I will really appreciate it if someone can point me in some ddirection, i already read the manual and im still somewhat lost. I also have changed some parameters but i keep getting an error message; Lost Atoms. Thank you.

If you want molecules, then you'll need to build your system outside of LAMMPS
and input the coords and bonds/angles in a data file.

Steve