AMBER Archive (2008)

Subject: AMBER: nmode units

From: Arturas Ziemys (arturas.ziemys_at_uth.tmc.edu)
Date: Wed Sep 03 2008 - 17:28:44 CDT

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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