> (amber is single precision right?).
double precision
> Differences due to initial assignment of velocities
Another strategy could be to start from several different
points along a trajectory, reassigning velocities by different
seeds for a "fresher" start.
I think I remember a study from about 10 years ago showing
that multiple trajectories were better than longer simulations
at giving some confidence in free energy results.
Bill Ross
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Received on Wed Jan 21 2004 - 16:53:01 PST
