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

konrad.hinsen at laposte.net konrad.hinsen at laposte.net
Thu May 18 23:09:53 CEST 2006


On 18.05.2006, at 18:15, JAVIER SACRISTAN wrote:

> Usage: dlpoly_to_nc [options] dlpoly_directory nc_file
...

> Dlpoly_to_nc block-size=3000 C:\dlpoly_nmoldyn\ test

1) The option block-size must be prefixed with -- (that's what  
distinguishes an option from a filename)

2) You must give a name for the netCDF file.

A valid example commandline would be

	dlpoly_to_nc --block-size=3000 C:\dlpoly_nmoldyn\test  test.nc

BTW, a block size of 3000 would be appropriate for a very large  
trajectory file only. 100 to 500 is more typical.

Konrad.
--
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Konrad Hinsen
Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: konrad.hinsen at cea.fr
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