On Wed, Dec 12, 2007, John Mongan wrote:
>
> On the issue of a new inpcrd/restrt format that can support 1M+ atoms,
> what about using the NetCDF trajectory format?
Close to my idea: use netCDF (but probably not "netcdf trajectory"), since
restart files have velocities as well as positions, and are a half-time-step
out of sync with trajectories. [The latter is a problem that we might
address at some point, but it would destroy backwards compatibility with
two decades of Amber simulations, so may not be worth it.]
But we can have this disucssion later: I would hate to have some developer
spend time writing an erudite email on this subject when they could be
updating the ptraj documentation or re-working how REM works (for example).
...dac
Received on Sun Dec 16 2007 - 06:07:08 PST
