TOMBO Ver.2 Manual
TOMBO
TOMBO
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5.2 Molecular Dynamics 54<br />
Fig. 5.4 Snap shots of a molecular dynamics (MD) simulation producing HCOOH from<br />
CO 2 + 2H.<br />
Table 5.3 COORDINATES.inp of 2H + CO 2<br />
line 1 CO2+H2=>HCOOH<br />
line 2 8.000000000000<br />
line 3 1.000000000 0.000000000 0.000000000<br />
line 4 0.000000000 1.000000000 0.000000000<br />
line 5 0.000000000 0.000000000 1.000000000<br />
line 6 2<br />
line 7 Cartesian<br />
line 8 C 1.2000000000 0.0000000000 0.0000000000<br />
line 9 O 0.0000000000 0.0000000000 0.0000000000<br />
line 10 O 2.4000000000 0.0000000000 0.0000000000<br />
line 11 H 1.2000000000 1.7000000000 0.0000000000<br />
line 12 H 2.4000000000 -1.7000000000 0.0000000000<br />
line 13 C _rct=0.60<br />
line 14 C _ns=2<br />
line 15 C _np=1<br />
line 16 O _rct=0.50<br />
line 17 O _ns=2<br />
line 18 O _np=1<br />
line 19 mesh=48<br />
line 20 dTime=0.1d0<br />
line 21 END_PARA