Home Documentation Using R.I.N.G.S. The R.I.N.G.S. code 'input' file - Example 1

The R.I.N.G.S. code 'input' file - Example 1

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The R.I.N.G.S. code 'input' file
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Example 1:  1 chemical species + CPMD single 'trajectory' file

 

#######################################
#       R.I.N.G.S. input file         #
#######################################
C320-fullerene                        #
320                                   #
1                                     #
C                                     #
1                                     #
15.000000    0.000000    0.000000    #
0.000000   15.000000    0.000000    #
0.000000    0.000000   15.000000    #
2.5                                   #
TRJ                                   #
c320.trj                              #
C  320                                #
200                                   #
500                                   #
25                                    #
0.125                                 #
90                                    #
20 #
10                                    #
15                                    #
#######################################
C  C    1.50                          #
Grtot   1.50                          #
#######################################

 

In this example the system is a C320 fullerene molecule, thus the periodic boundary conditions must be turned off in the "options" file

 



Last Updated on Wednesday, 25 May 2016 07:51  

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