Manual do programa DICE. Arquivo
PDF
Conteúdo:
1.
SUMMARY OF THE PROGRAM CAPABILITIES
2.
INSTALLATION AND EXECUTION
3.
CITATION
4.
INPUT INFORMATIONS
4.1
INPUT FILE: ST_INPUT
4.2
EXAMPLES OF STANDARD INPUT FILE (ST_INPUT)
4.2.1
Thermalization
4.2.2
Simulation
4.2.3
Continuation
4.3
INPUT FILE: LJNAME
4.4
EXAMPLES OF LJNAME INPUT FILE
4.4.1
Water
4.4.2
Benzene
4.4.3
Benzene in water
4.4.4
Furfural in water (Thermodynamic Perturbation Theory)
4.5
INPUT FILE: OUTNAME.CM
4.6
EXAMPLE OF OUTNAME.CM INPUT FILE
4.7
INPUT FILE: OUTNAME.XY
4.8
EXAMPLE OF OUTNAME.XY INPUT FILE
4.9
OUTPUT INFORMATIONS
4.9.1
Output file: st_output
4.9.2
Output file: outname.avr
4.9.3
Output file: outname.dat and outname.res
4.9.4
Output file: outname.gr
4.9.5
Output file: outname.xyz
4.9.6
Output file: outname.dip
4.9.7
Output file: outname.prb
4.9.8
Output file: outname.e??
5.
PROGRAM STRUCTURE
6.
ERROR MESSAGES AND WHAT TO DO
7.
8. CONVERTING UNITS
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