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Integrated Computational Materials Engineering (ICME)

DYNAMO Examples for Hydrocarbons

Example 1

Energy minimization of the isobutane (C4H10) molecule:

The initial coordinates of the isobutane molecule are given below. You can copy and paste the information in a file named C4H10.atm.

C4H10 
        14         2 0.00000000E+00  90.00000
   1.0443462034434910E+04   1.0443462034434910E+04   1.0443462034434910E+04
  -8.1599998474121123E+04  -8.1599998474121123E+04  -8.1599998474121123E+04
   1.2449090963025809E-03         6
   1.0447298446611969E-04         1
  -5.0129200000000003E+00  -1.0753699999999999E+00   1.0632000000000000E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         1
  -3.7614500000000000E+00  -2.1242000000000000E-01   1.3106000000000001E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         1
  -2.5040300000000002E+00  -1.0430600000000001E+00  -1.1744000000000000E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         1
  -1.2546400000000000E+00  -1.7676000000000000E-01  -1.1589000000000001E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         1
  -5.8994700000000000E+00  -4.6304000000000001E-01   2.9868000000000000E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -5.1378100000000000E+00  -1.5564400000000000E+00  -8.6895999999999995E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -4.9666199999999998E+00  -1.8566700000000000E+00   8.7178000000000000E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -3.6894200000000001E+00   2.9076000000000002E-01   1.1021000000000001E+00
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -3.8493200000000001E+00   5.6886999999999999E-01  -6.3322999999999996E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -2.5825800000000001E+00  -1.5590400000000000E+00  -1.0811700000000000E+00
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -2.4081700000000001E+00  -1.8141200000000000E+00   6.5629000000000004E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -1.3131999999999999E+00   5.9780000000000000E-01  -8.8744000000000001E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -1.1180699999999999E+00   3.1301000000000001E-01   8.5338999999999998E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2
  -3.6914999999999998E-01  -7.8832000000000002E-01  -3.1547999999999998E-01
   0.0000000000000000E+00   0.0000000000000000E+00   0.0000000000000000E+00
         2

The following script performs energy minimization of the isobutane structure. You can save the information in an input file named C4H10.i.

$prntcard 
  printf='C4H10.p' 
  rstrtf='C4H10.r' 
  ipatoms=3 
  ipitera=-1 
  iconst=0 
  ipinter=1 
  meamf='meamf' 
 &end 
 $headcard header='C4H10 ' &end 
 $meacard meafile='meafile' &end 
 $initcard 
  initf='C4H10.atm' 
  genvel=.f., 
  scale=1.00 
 &end 
 $latcard &end 
 $velcard temp=0000 &end 
 $bndcard ibdtyp=1,idynper=-1,-1,-1 &end 
 $neicard nmeth=2 &end 
 $defcard &end 
 $fixcard &end 
 $tmpcard ifxtmp=0 follow=.t. &end 
 $regcard &end 
 $avecard  eqtim=0.1 &end 
 $intcard inte=-1, nfmax=10000, tol=1e-6 &end 
 $continue contin=.f. &end