Hi All,
I have implemented some experimental code in sander and cpptraj for
reading and writing restart files in a netcdf format. Right now the
restart includes coordinates and velocities (double precision), time,
title, and (if performing REMD) replica temperature; they don't yet
include any other info such as the state of the RN generator etc,
although this should not be hard to add.
To use the netcdf restart format in sander set ntxo = 2. Currently
sander will only write the format - I'm working on the reading part
now. Cpptraj will both read and write the format.
-Dan
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Received on Mon Jan 10 2011 - 10:30:03 PST
