Appropriate dcdfreq

From: Philip Peartree (p.peartree_at_postgrad.manchester.ac.uk)
Date: Thu Jun 03 2010 - 15:33:53 CDT

Hi All,

I've run 13 ns of dynamics on a 99000 atom system with a 1 fs timestep (2
kept dying on me) and having used a dcdfreq of 50 I've ended up with quite a
large amount of data (22 Gb/ns). I'm looking to use catdcd to reduce the
number of frames in each file to get a more reasonable size, what I'm
wondering is what is the best thing to aim for? 1000 frames per ns, 2000? I
don't really want to throw away data, but I'm maxing out my abilities to
load trajectories!

Phil Peartree
University of Manchester

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:01 CST