hi all:
i am now a beginner here, i used a xyz file  as a input for block
AtomicCoordinatesAndAtomicSpecies
now, i am wondering whether i can use the second format as a input, i.e
replace the 1 with the C or H.
AND another question is whether the input atomic coordinates format can be
available directly  from other software, such as MS,.......?

thanks a lot !!!!

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies <input.xyz
%endblock AtomicCoordinatesAndAtomicSpecies

the first xyz file:

 -3.202214      -1.427685      -20.13783               1
  -1.081828       3.333214      -20.13778               1
  -2.347188       2.603366      -20.13764               1
  -1.084830      -3.332176      -20.13768               1
  0.3678011      -3.485905      -20.13774               1
   2.837022       2.059426      -20.13779               1
   1.750359       3.035731      -20.13764               1
   2.834946      -2.061366      -20.13757               1

the second xyz.file:
 8.591   4.487  -0.000             C
 7.252   5.247  -0.000             C
 5.924   4.467  -0.000             C
 5.935   2.927  -0.000             C
12.654  -3.954  -0.000             C
13.993  -4.714  -0.000             H
14.004  -6.254  -0.000             H
12.676  -7.034  -0.000             C
12.642  -2.414  -0.000             C
12.620   0.666  -0.000             C

-- 
lalala lalala

Responder a