I would be grateful if anyone could provide an explanation regarding the huge differences in total Delta S given by the two methods.
Below are the results obtained for exactly the same trajectories
Solvated complex topology file: 2wc6_bom_solv.prmtop
|Complex topology file: 2wc6_bom.prmtop
|Receptor topology file: 2wc6.prmtop
|Ligand topology file: bom.prmtop
|Initial mdcrd(s): prod_10ns.mdcrd
| prod_2ns.mdcrd
| prod_4ns.mdcrd
| prod_6ns.mdcrd
| prod_8ns.mdcrd
|
|Best guess for receptor mask: ":1-141"
|Best guess for ligand mask: ":142"
|Ligand residue name is "BOM"
|
|Calculations performed using 1000 frames.
|NMODE calculations performed using 20 frames.
DELTA S total= -21.7086 +/- 1.5570
ENTROPY RESULTS (QUASI-HARMONIC APPROXIMATION) CALCULATED WITH PTRAJ:
DELTA S: -12.5924 -10.2513 -56.3566 -79.2006
Many thanks in advance
George
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Received on Tue Jul 17 2012 - 05:00:03 PDT
