It really depends on the events you are interested in.
50, 100, 150, 200 steps are a bit excessive.
I typically save snapshots at ~2ps intervals for 1-10ns simulations.
Here is the reasoning.
Water rotation takes roughly ~1-2ps (at 300K). Unless, you are
interested in monitoring how a few water molecules rotate during the
simulation, ~1-2ps intervals should give you enough detail.
For long simulations (>50ns), I save the trajectories at 10-20ps
intervals.
yong
> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of GUILLERMINA L ESTIU
> Sent: Monday, October 06, 2003 9:43 AM
> To: amber.scripps.edu
> Subject: AMBER: output frequency
>
>
>
> I am running amber7 with a big system (180K atoms)
> The frequency in writing data to the output (coordinate, etc)
> severely affect
> the speed of the calculation
> I have seen that, in general, the output frequency varies
> between 50 or 100, for
> time steps of 1.5 fs.
> I am thinking about writing data every 150 steps.
> Any comments on this?
> Thanks
> Guille
> Dr Guillermina Estiu
> Chemistry Department
> Pennsylvania State University
> PA 16802
>
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Received on Mon Oct 06 2003 - 15:53:01 PDT
