[gmx-developers] Calculate Hydrophobic and Hydrophilic SASA separately in latest version of gromacs

spss4 at iacs.res.in spss4 at iacs.res.in
Mon Mar 27 16:14:50 CEST 2017


  I am a new user of gromacs. I am trying to calculate SASA for a protein
system. I have used the command

  gmx sasa -f traj.trr -s md.tpr -o sasa.xvg -n index.ndx

  From this I can only get the total SASA but I want hydrophobic and
hydrophilic SASA separately. I know it can be done using g_sas command for
older version. But I am using newer version of gromacs (gromacs-2016.1).
Please help me to solve this problem. Thanks in advance.

Sunipa Sarkar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20170327/1c87ec39/attachment.html>

More information about the gromacs.org_gmx-developers mailing list