| 37 |
|
with respect to the center of the mass of the system, was proposed to obtain |
| 38 |
|
the forces required in force auto-correlation method.\cite{Marrink94} However, |
| 39 |
|
simply resetting the coordinate will move the center of the mass of the whole |
| 40 |
< |
system. To avoid this problem, a new method was used at OOPSE. Instead of |
| 40 |
> |
system. To avoid this problem, a new method was used at {\sc oopse}. Instead of |
| 41 |
|
resetting the coordinate, we reset the forces of z-constraint molecules as |
| 42 |
|
well as subtract the total constraint forces from the rest of the system after |
| 43 |
|
force calculation at each time step. |
| 64 |
|
(z(t)-z_{cons}) |
| 65 |
|
\end{equation} |
| 66 |
|
Worthy of mention, other kinds of potential functions can also be used to |
| 67 |
< |
drive the z-constraint molecule. |
| 67 |
> |
drive the z-constraint molecule. |
