Thanks a lot!
2015-11-24 17:57 GMT-05:00 Guqin Shi <shi.293.osu.edu>:
> 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
>
--
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 Wed Nov 25 2015 - 07:30:07 PST
