[MMTK] convert a DLPOLY trajectory to MMTK's trajectory format

JAVIER SACRISTAN 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
trajectory format.

#
# 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.

Options:

  --block-size=number
     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

Thanks

Javier 

Javier Sacristan Bermejo
115 Fenske Lab.
Computer Polymer Simulations



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