[gmx-users] Fwd: Position Restraint time for octanol

[Mark Abraham]

nur avneet wrote:
> */
> /*
> 
> 
> 
>     Dear All
>     When simulating in a box of octanol, what should be the optimal
>     position restraint run time.

3.741 picoseconds. How long should a piece of string be? :-)

Guessing wildly here, you're trying to equilibrate a system. Watch for 
some observables like temperature and energy and pressure to start 
showing converged values... and then keep going for a while. This is not 
an exact business. If you decide later that it wasn't equilibrated yet, 
you can always throw away a chunk of the start of your run.

Mark