I've run entropy calculations on exactly the same system with nmode and quasi-harmonic approximation.
The results are baffling to say the least (see below). I would be grateful for any suggestions as to why there's such a huge discrepancy.
Best regards
George
Input file for running PB and GB
|&general
| interval=4, endframe=1000, verbose=1,
| entropy=1,
|/
|&gb
| igb=2, saltcon=0.100
|/
|&pb
| istrng=0.100,
|/
ENTROPY RESULTS (QUASI-HARMONIC APPROXIMATION) CALCULATED WITH PTRAJ:
Translational Rotational Vibrational Total
DELTA S: -12.8267 -10.7349 -62.7713 -86.3326
DELTA G binding = -40.8873 +/- 2.6499 0.1676
Input file for running entropy calculations using NMode
|&general
| endframe=1000, keep_files=2,
|/
|&nmode
| nmstartframe=10, nmendframe=910,
| nminterval=100, nmode_igb=1, nmode_istrng=0.1,
|/
ENTROPY RESULTS (HARMONIC APPROXIMATION) CALCULATED WITH NMODE:
DELTA S total= -24.6088 +/- 1.6212
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Received on Tue Apr 24 2012 - 02:30:04 PDT
