hello
in my work in simulation i need a command for molecules not approach very closely to altogether because in this condition force that act on molecules increase tremendous there for it cause molecules had throw-ed out of box in non periodic box. i tried different simulations for different time steps even for very little time steps but in any of our simulations some of molecules loosed .
please guide me for solving of this problem.
thanks
hello
in my work in simulation i need a command for molecules not approach very
closely to altogether because in this condition force that act on molecules
increase tremendous there for it cause molecules had throw-ed out of box in
non periodic box. i tried different simulations for different time steps
even for very little time steps but in any of our simulations some of
molecules loosed .
please guide me for solving of this problem.
what you describe sounds a lot like you are using
badly assigned or completely incorrect force field
parameters or a bad force field altogether.
axel.