[MMTK] convert a DLPOLY trajectory to MMTK's trajectory format
jus29 at psu.edu
Thu May 18 18:15:25 CEST 2006
Hi, I am using a script from nMoldyn to convert a DLPOLY trajectory to MMTK's
# Usage: dlpoly_to_nc dlpoly_directory nc_file
But after run the script I did not get anything
..,Ok, that is what I get from
the Pythonwin screen
Usage: dlpoly_to_nc [options] dlpoly_directory nc_file
dlpoly_directory must contain the files FIELD and HISTORY.
specifies the block structure of the netCDF trajectory. The
default value of 1 optimizes the trajectory for step-by-step access
to conformations. Larger values favour atom-by-atom access to
one-particle trajectories for all times, which is required for the
calculation of dynamic quantities. The highest sensible value is
the number of steps in the trajectory.
To write the DLPOLY trajectory directly into a netCDF file without
creating an intermediate ASCII file, do the following:
1) Type 'mkfifo HISTORY' in dlpoly_directory.
2) Start dlpoly_to_nc.
3) Start DLPOLY.
So if anyone have any idea what I am doing wrong, that would be great.
Dlpoly_to_nc block-size=3000 C:\dlpoly_nmoldyn\ test
Javier Sacristan Bermejo
115 Fenske Lab.
Computer Polymer Simulations
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