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
