AMBER Archive (2008)

Subject: Re: AMBER: nmode units

From: Chris Moth (chris.moth_at_vanderbilt.edu)
Date: Wed Sep 03 2008 - 18:10:19 CDT

Eigenvalues (energies) in nmode output files are in units of reciprocal
centimeters (wavenumbers)

> Hi,
>
> I want to clarify units in the output of mmbsa and nmode. From mmpbsa
> enthalpy calculations one gets kcal/mol. So, nmode run separately to
> calculate entropy produce output in kcal/mol OR cal/mol ( it means it is
> already T*S values) ?
>
> Best
> Arturas
>
> --
>
> Arturas Ziemys, PhD
> School of Health Information Sciences
> University of Texas Health Science Center at Houston
> 7000 Fannin, Suit 880
> Houston, TX 77030
> Phone: (713) 500-3975
> Fax: (713) 500-3929
>
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