Added comments to 3carbo.nw, added a DFT version

examples/qmd/3carbo.nw

@@ -1,4 +1,7 @@
-start
+# Lower temperature dynamics.  Takes much longer
+# for decomposition to occur.
+
+start decomp
 
 echo
 
@@ -43,7 +46,7 @@ md
   system Bzisox_qmd
   cutoff 2.8
   noshake solute
-  equil 5  data 30  step 0.0005
+  equil 5  data 30  step 0.0005 # short time for testing
   isotherm 500.0 trelax 0.2
   print step 5  stat 10
   record scoor 1

examples/qmd/3carbo_dft.nw

@@ -0,0 +1,53 @@
+#  For testing Quantum MD with DFT energy
+#  Trajectory file can be viewed with Ecce v2.1
+#  
+#  In the output file the temp. should drop when
+#  the CO2 is eliminated.  At least 500 ps are needed
+#  to get the decarboxylation to occur at 800 K.
+
+start decomp
+
+echo
+
+Title "3-Carboxybenzisoxazole Gas-phase Dynamics at 800 K"
+
+charge -1
+
+geometry  units angstrom noautoz
+ C     -1.596699713     -2.216151766     0.000000000
+ H     -2.567055941     -2.642705202     -0.1622613519
+ C     -0.4732750318     -3.049311317     0.000000000
+ H     -0.6103720508     -4.113981764     0.000000000
+ C     0.8088326663     -2.537424491     0.000000000
+ H     1.663334370     -3.168175697     0.1273124963
+ C     0.9299163564     -1.158185171     0.000000000
+ C     -0.1710888827     -0.3279462700     0.000000000
+ C     -1.455031178     -0.8428260880     0.000000000
+ C     0.3730189225     1.015119882     0.000000000
+ N     1.655802221     1.015528543     0.000000000
+ O     2.069206744     -0.4126839935     0.000000000
+ C     -0.6503226887     2.495920941     0.000000000
+ O     -0.07121086121     3.567389965     -0.1914702952
+ O     -1.855523825     2.229636669     0.2013747245
+ H     -2.267902137     -0.1509034045     0.000000000
+end
+
+basis
+  * library 3-21G
+end
+
+dft
+  print low
+end
+
+md
+  system Bzisox_qmd
+  cutoff 2.8
+  noshake solute
+  equil 0  data 100  step 0.001
+  isotherm 800.0 trelax 0.05  # heat quickly
+  print step 5  stat 50
+  record scoor 1 prop 1
+end
+
+task dft dynamics