[gmx-users] Calculating the Hydrophobic and Hydrophilic SASA values on GROMACS version 5.1.2
Andrew Srimalka Wijesekera
2014s14712 at stu.cmb.ac.lk
Wed Sep 5 15:40:22 CEST 2018
Got the point. Thanks a lot.
On Wed, Sep 5, 2018 at 2:05 AM, Sudip Das <das.sudip37 at gmail.com> wrote:
> Hi Andrew,
> Follow the below link. Hope that helps.
> http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0 (follow
> the 'g_sas' section)
> On Wed, Sep 5, 2018 at 9:56 AM Andrew Srimalka Wijesekera <
> 2014s14712 at stu.cmb.ac.lk> wrote:
> > Dear all,
> > I'm currently studying the structural changes and thermodynamic
> > of a protein structure when binding the ligand. Here I have ran the MD
> > for 50 ns and calculate the SASA value from the gromacs 5.1.2 version.
> > According to my knowledge I got only the total SASA value. But I want to
> > get the hydrophobic and hydrophilic SASA values seperately from the
> > 5.1.2 version as well. Therefore would you please help me to solve this
> > problem.
> > Thanks in advance.
> > --
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