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

[Mark Abraham]

Hi,

Please ask this kind of question on the gmx-users mailing list, since it
relates to how to use the code, rather than how to develop the code :-)

Do be sure you've read "gmx help sasa" and
http://manual.gromacs.org/documentation/2016.3/user-guide/cmdline.html#g-sas
first
:-)

Thanks,

Mark

On Mon, Mar 27, 2017 at 4:15 PM <spss4 at iacs.res.in> wrote:

> Hello,
>
> 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
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