NEEMP:files: Difference between revisions
Created page with "'''NEEMP''' uses 3 types of input files. '''SDF''' files contain structural information about the molecules, i.e. positions of atoms and bonding information; '''CHG''' files c..." |
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The following sections illustrate the details of each file type. Examples of these input files can also be found in the ''examples'' directory. | The following sections illustrate the details of each file type. Examples of these input files can also be found in the ''examples'' directory. | ||
=SDF file= | |||
=CHG file= | |||
=PAR file= | |||
Revision as of 10:26, 29 May 2016
NEEMP uses 3 types of input files. SDF files contain structural information about the molecules, i.e. positions of atoms and bonding information; CHG files contain previously computed ab-initio charges; and PAR files store the list of NEEMP's EEM parameters.
The following sections illustrate the details of each file type. Examples of these input files can also be found in the examples directory.