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

Mark Abraham Mark.Abraham at anu.edu.au
Tue Mar 13 06:50:03 CET 2007

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.


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