| Run on Tue Oct 19 16:15:09 EDT 2010 |Input file: |-------------------------------------------------------------- |MMPBSA.py input file for running per-residue decomp |&general | keep_files=0, strip_mdcrd=0, |/ |&nmode | nmode_igb=1, nmode_istrng=0.1, |/ |-------------------------------------------------------------- |Complex topology file: com.top |Receptor topology file: rec.top |Ligand topology file: lig.top |Initial mdcrd(s): mdcrd | |Best guess for receptor mask: ":1-3" |Best guess for ligand mask: ":4-5" |Calculations performed using 10 frames. |NMODE calculations performed using 10 frames. | |All units are reported in kcal/mole. |All entropy results have units kcal/mole (Temperature is 298.15 K). ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ENTROPY RESULTS (HARMONIC APPROXIMATION) CALCULATED WITH NMODE: Complex: Entropy Term Average Std. Dev. ----------------------------------------------------------- Translational: 12.9800 0.0000 Rotational: 12.4651 0.3166 Vibrational: 58.9727 6.1650 Total: 84.4176 6.1896 Receptor: Entropy Term Average Std. Dev. ----------------------------------------------------------- Translational: 12.5784 0.0000 Rotational: 9.8799 0.0327 Vibrational: 20.2758 0.6142 Total: 42.7343 0.6035 Ligand: Entropy Term Average Std. Dev. ----------------------------------------------------------- Translational: 12.0813 0.0000 Rotational: 8.7950 0.0467 Vibrational: 9.0799 0.9699 Total: 29.9562 0.9949 DELTA S total= 11.7271 +/- 6.3139 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------