Dear all users
I am trying to do some sort of relaxation for a system that contains 6 Carbon atoms ans 5 Hydrogen atoms to find out the final position of atoms at 0 K; I initialize my input file as follow:
It means you lost atoms. Print thermo output
every timestep and you will see the error on
the step it happens.
Steve
Besides the possibility of having bad dynamics from a bad structure file, force field, you should not set your thermostat to 0 K. If you need to obtain equilibrium position of atoms at 0K, try minimization.
Ray