送交者: wasguru 于 2009-01-07, 14:50:17:
回答: Maybe not for you but evidently a lot of people (wink 008) 由 james_hussein_bond 于 2009-01-07, 14:37:02:
Actually, I doubt that there is really no roundoff error. Bit-reversible does not even mean the roundoff error is zero.
Just think about this: One common computation in MD simulations is taking square roots. Square roots are generally irrational. I doubt there is any way to exactly represent square roots in computer (except symbolically, which is not feasible in MD). Therefore there are alway round-off errors.