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26 lines
1.1 KiB
Plaintext
26 lines
1.1 KiB
Plaintext
mm_radf - program that calculates radial distribution function (RDF) or radial-angles
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distribution function
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Version : 1.0.3
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License : GPL
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Usage:
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mm_radf -i INPUT -s FIRST,LAST -c X,Y,Z -at ... -o OUTPUT [ -r MIN,MAX ] [ -rs R_STEP ]
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[ -a MIN,MAX ] [ -as ANG_STEP ] [ -m ] [ -l LOGFILE ] [ -q ] [ -h ]
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Parametrs:
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-i - mask of input files
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-s - trajectory steps (integer)
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-c - cell size (float), A
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-a5 - atom types (integer). Format: 'ATOM1-ATOM2' or 'A1,A2,A3-B1,B2,B3'
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(will enable RDF calculation for center mass automaticaly)
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-o - output file name
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-r - minimal and maximal radii for analyze (float), A. Default is '2.0,15.0'
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-rs - radius step for analyze (float), A. Default is '0.2'
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-a - minimal and maximal angles for analyze (float), deg. Default is '0.0,90.0'
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-as - angle step for analyze (float), deg. This option will enable RADF
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calculation automaticaly
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-m - matrix output enable
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-l - log enable
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-q - quiet enable
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-h - show this help and exit
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