Me 3rd.
In those early days when ~100ps was the limit, I used to save snapshots at
0.25-0.5 ps. But that was in early 90's. In those early days, one ps was a
big deal that took hours of CPU time to run. I wonder how many now save the
trajectories that often. We now save the trajectories at typically ~1-5ps
for GB and ~10-20 ps for PME simulation.
yong
> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of
> Carlos Simmerling
> Sent: Thursday, May 04, 2006 6:58 PM
> To: amber-developers.scripps.edu
> Subject: Re: amber-developers: Troubles at PSC
>
>
> I haven't written more often than each ps in years except like
> Dave says for special purposes. Lately we often write at 10ps
> intervals
> for long simulations since the longer the runs are the less we are
> usually interested in ps resolution. The structures just aren't very
> different,
> though that is useful when making movies to show the dynamics.
> carlos
>
Received on Fri May 05 2006 - 08:13:57 PDT
