[gmx-users] g_sas - General Information

Smith, Micholas D. smithmd at ornl.gov
Fri Dec 4 17:28:41 CET 2015

Hi E.L,

dGsolv in area.xvg is an estimate solvation energy difference  (relative to the default value of given by -dgs). -tv produces a time series of the volume and density of the selection used for your sasa calculation based on a standard water-vdw probe radius.

Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Evan Wesley Lowry <elowry2 at uwyo.edu>
Sent: Friday, December 04, 2015 11:22 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] g_sas - General Information


I am trying to use the g_sas tool in order to conduct some analysis. This is a simple question but I was unable to find an adequate answer in the archives. What are the quantities that are output by g_sas when -tv is called and their physical meaning? What do the units nm\S3\N mean? Also, when the area.xvg is output, does D Gsolv indicate the solvation free energy?

Thank you,

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