= APBS reference run =

Last modified: 09/24/07 19:25:03 (rok)



== Run ==

../../../bin/apbs solvation-apbs.in | tee solvation-apbs.out


== Results ==

=== In solvent ===

- APBS
PRINT STATEMENTS

print energy 1 (elec) end
  Local net energy (PE 0) = 1.028311368153E+03 kJ/mol
  Global net ELEC energy = 1.028311368153E+03 kJ/mol

print APOL energy 1 (npolar) end
  Global net APOL energy = 4.148317453106E+01 kJ/mol


1028.311368153 / 4.184 = 245.77231552 kcal/mol
41.48317453106 / 4.184 = 9.91471666 kcal/mol


- iAPBS/sander (in debug directory):

iAPBS: Electrostatic energy in solvent:    245.720 kcal/mol
iAPBS: Nonpolar energy in solvent:           9.916 kcal/mol



=== In vacuum ===

- APBS
print energy 1 (elec) end
  Local net energy (PE 0) = 1.089755873935E+03 kJ/mol
  Global net ELEC energy = 1.089755873935E+03 kJ/mol

print APOL energy 1 (npolar) end
  Global net APOL energy = 4.148317453106E+01 kJ/mol


1089.755873935 / 4.184 = 260.45790486 kcal/mol


- iAPBS/sander

iAPBS: Electrostatic energy in vacuum:    260.395 kcal/mol
iAPBS: Nonpolar energy in vacuum:           0.000 kcal/mol


=== Difference (Solvation energy) ===


- APBS

1089.755873935 - 1028.311368153 = 61.444505782 kJ/mol = 14.68558933 kcal/mol
245.77231552 - 260.45790486 = -14.68558934 kcal/mol


- iAPBS/sander

 VDWAALS =        2.8120  EEL     =      -80.1238  EPB        = -14.6754
 ENPOLAR =        9.9161



