[gmx-users] Fwd: Position Restraint time for octanol
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.
More information about the gromacs.org_gmx-users