And when I use these three fixs (fix nph, fix langvin and fix nve) together for the same group atoms, I got warning: >"WARNING: One or more atoms are time integrated more than once". I can't figure out why.
Fix nph is an integrator. You should not use it with fix nve. Else
you're integrating the same atoms twice. That's why you
get the warning.
Steve
2009/9/11 惠Hui 欧阳Ouyang <[email protected]...>: