Hi,
I used nmode() in NAB to calculate entropy for my complex. I got an output
successfully but I didn't find any output template in Amber manual. So just
to clarify, the *bold part* below is the *ENTROPY* I am looking for,
right...? So what's that Cv...?
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
........
........
- Thermochemistry -
Temperature: 298.150
Pressure: 1.000
Mass: 11668.480
Principal moments of inertia in amu-A**2:
810797.54 1673613.80 1780096.38
Rotational symmetry number is 1
Assuming classical behavior for rotation
Rotational temperatures: 0.000 0.000 0.000
Zero-point vibrational energy: 8665.812
freq. E Cv *S*
cm**-1 kcal/mol cal/mol-K * cal/mol-K*
Total: 6753.912 3256.323 *3914.169*
translational: 0.888 2.979 *53.869*
rotational: 0.888 2.979 *53.619*
vibrational: 9204.245 3250.365 *3806.681*
ff energy: -2452.109
1 -0.072
2 -0.062
3 -0.000
..........
..........
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
If anybody knows reference or manual explaining NAB language and output in
detail, can you let me know? Thanks a lot!
Best,
Guqin
--
Guqin SHI
The Ohio State University
College of Pharmacy
500 W. 12th Ave.
Columbus, OH, 43210
(614)688-3531
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Received on Tue Nov 24 2015 - 15:00:04 PST
