ADFsummary
Usage
adfsummary water.out
Download
This utility is a simple shell-script that is available here; it should work on any Unix/Linux machine. If you experience problems with it, let me know.
Example output
 ADF summary for water.out 

         Energy        Gmax,adf        Grms,adf        Sym
==========================================================
      -326.5291        0.012387        0.005127      C(2V)
      -326.5909        0.005560        0.002280      C(2V)
      -326.6034        0.000633        0.000388      C(2V)
      -326.6040        0.000027        0.000016      C(2V)
      -326.6040        0.000000        0.000000      C(2V)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Geometry CONVERGED !!!
 Energy at optimized geometry :       -326.6040 (kcal/mol)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 ADF summary for water_cosmo_oldbranch.out 

         Energy        Gmax,adf        Grms,adf        Sym
==========================================================
      -332.8533        0.019401        0.007955      C(2V)
      -332.9815        0.002334        0.001005      C(2V)
      -332.9820        0.000065        0.000029      C(2V)
      -332.9820        0.000001        0.000000      C(2V)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Geometry CONVERGED !!!
 Energy at optimized geometry :       -331.4196 (kcal/mol)
----------------------------------------------------------
 Note that this final energy includes the post-SCF COSMO
 Solvation energy, of  1.5624 kcal/mol.
 This energy term was NOT included in the energies during
 the Geometry Optimizations shown above.
----------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
EDA: summary Energy Decomposition Analysis
Usage
eda ampcl_1_eda.out ampcl_5_eda.out
Download
This utility is a simple shell-script that is available here; it should work on any Unix/Linux machine. If you experience problems with it, let me know.
Example output
(data from "Accurate spin state energies for iron complexes" and "Hydrogen Bonds of RNA Are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine")

                File           Pauli          Elstat          OrbInt           Total
====================================================================================
     ampcl_1_eda.out        251.6895       -651.4652       -468.2728       -868.0484
------------------------------------------------------------------------------------
     ampcl_5_eda.out        136.2899       -596.6520       -276.1697       -736.5319
------------------------------------------------------------------------------------
          dna_AT.out         38.8840        -31.5715        -22.5512        -15.2387
------------------------------------------------------------------------------------
          rna_AU.out         38.9608        -31.7592        -22.6649        -15.4633
------------------------------------------------------------------------------------

MGGAsummary
Usage
mgga dpa_MG_1.out dpa_MG_5.out
Download
This utility is a simple shell-script that is available here; it should work on any Unix/Linux machine. If you experience problems with it, let me know.
Example output
                 KCIS-modified      10.13   (kcal/mol)
                 KCIS-original      19.36   (kcal/mol)
                          PKZB      15.05   (kcal/mol)
                          VS98      18.52   (kcal/mol)
                      LDA(VWN)      58.15   (kcal/mol)
..........................................................
... lines suppressed here ...
..........................................................
                         OPBE0     -29.44   (kcal/mol)
                           M05     -23.44   (kcal/mol)
                        M05-2X     -59.91   (kcal/mol)
                           M06      -7.83   (kcal/mol)
                        M06-2X     -61.68   (kcal/mol)

 SCF functional energy 
                          OPBE       2.12   (kcal/mol)

Energy given above is E(dpa_MG_5.out) - E(dpa_MG_1.out)
NMRsummary
Usage
nmrsummary dna_at_nmr.out rna_au_nmr.out
Download
This utility is a simple shell-script that is available here; it should work on any Unix/Linux machine. If you experience problems with it, let me know.
Example output

 NMR summary for dna_at_nmr.out 

 idINP  atom idADF    paramagnetic     diamagnetic           total 
================================================================== 
     1     N     1        -272.585         282.568           9.983 
     2     C     8        -271.183         294.831          23.647 
    16     N     6        -196.868         260.691          63.823 
    25     H    24          -9.676          23.559          13.882 

 NMR summary for rna_au_nmr.out 

 idINP  atom idADF    paramagnetic     diamagnetic           total 
================================================================== 
     1     N     1        -272.004         282.319          10.315 
     2     C     8        -270.792         294.553          23.761 
    16     N     6        -202.167         263.709          61.541 
    25     H    24          -9.303          23.092          13.788 
QUILDsummary
Usage
quildsummary water.cartesians.out water.delocalized.out
Download
This utility is a simple shell-script that is available here; it should work on any Unix/Linux machine. If you experience problems with it, let me know.
Example output

 QUILD summary for water.cartesians.out 

         Energy        Gmax,adf        Grms,adf      Gmax,cart.      Grms,cart.        Sym
==========================================================================================
      -326.5291        0.006555        0.002713        0.006555        0.002713      C(2V)
      -326.5910        0.002877        0.001182        0.002877        0.001182      C(2V)
      -326.6041        0.000095        0.000039        0.000095        0.000039      C(2V)
      -326.6040        0.000009        0.000004        0.000009        0.000004      C(2V)
      -326.6040        0.000000        0.000000        0.000000        0.000000      C(2V)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
        Geometry CONVERGED !!!
        Energy at optimized geometry :       -326.6040 (kcal/mol)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 QUILD summary for water.delocalized.out 

         Energy        Gmax,adf        Grms,adf     Gmax,deloc.     Grms,deloc.        Sym
==========================================================================================
         Energy        Gmax,adf        Grms,adf     Gmax,deloc.     Grms,deloc.        Sym
==========================================================================================
      -326.5291        0.006555        0.002713        0.004588        0.003359      C(2V)
      -326.5909        0.002943        0.001207        0.002111        0.001433      C(2V)
      -326.6040        0.000042        0.000019        0.000040        0.000028      C(2V)
      -326.6040        0.000002        0.000001        0.000003        0.000002      C(2V)
      -326.6040        0.000000        0.000000        0.000000        0.000000      C(2V)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
        Geometry CONVERGED !!!
        Energy at optimized geometry :       -326.6040 (kcal/mol)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Solvents information
Solvents
Here you can specify the mass/density of solvents/solutes, and then either:
- calculate the volume of a box for a given number of solvents
- calculate the number of solvents that will fit in a box of a given size
 
Solute Name:
Solute Mass (amu):
Solute Density (kg/l):
Number of solutes:
 
Solvent Name:
Solvent Mass (amu):
Solvent Density (kg/l):
Number of solvents:
 
Box type:
Input Box size (Bohr):
Output Box size (Bohr):
Output number of solvents:
 
 
Last update of document: May 28, 2007
Comments: M. Swart