AMBER Archive (2008)

Subject: Re: AMBER: nmode units

From: Arturas Ziemys (arturas.ziemys_at_uth.tmc.edu)
Date: Thu Sep 04 2008 - 09:26:57 CDT

Hi,

If I run entropy calculations, nmode is invoked through mm_ppbs scripts.
My statistics output contains no info on vibrations. But it contains
entropy estimate. So I am wandering what are those units, as output
contains just values.

Chris Moth wrote:
> 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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>>
>
>
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-- 

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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