> A follow-up question about I/O: the Amber benchmark saves coordinates into
> a "trajectory" file every 2ps (i.e. every 1000 steps), and also prints out
> energy information at the same frequency. It's not clear that your proposed
> cfg file produces similar information (e.g. it has no "trajectory" block).
> Could you show how to dump energies and coords every 1000 steps?
Within the mdsim block add "eneseq" and "trajectory" to the plugin
list and add the following two blocks also within the mdsim block.
plugins = ["status" "randomize_velocities" "eneseq" "trajectory" ]
trajectory = {
first = 0.0
interval = 2.0
outdir = "trj"
periodicfix = true
write_velocity = true
}
eneseq = {
first = 0.0
interval = 2.0
name = "eneseq"
}
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Received on Mon Jul 26 2010 - 04:30:05 PDT
