[gmx-users] Fwd: How to calculate Hydrophobic and Hydrophilic SASA separately in latest version of gromacs?

spss4 at iacs.res.in spss4 at iacs.res.in
Tue Mar 28 16:59:54 CEST 2017


  ----- Message from Mark Abraham <mark.j.abraham at gmail.com> ---------
    Date: Tue, 28 Mar 2017 12:04:42 +0000
    From: Mark Abraham <mark.j.abraham at gmail.com>
Reply-To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Fwd: How to calculate Hydrophobic and Hydrophilic
SASA separately in latest version of gromacs?
      To: gmx-users at gromacs.org

> Hi,
>
> Did
>
http://manual.gromacs.org/documentation/2016.3/user-guide/cmdline.html#g-sas
> help?
>
> Mark
>
> On Tue, Mar 28, 2017 at 7:31 AM <spss4 at iacs.res.in> wrote:
>
>> ---------- Forwarded message ----------
>> From: spss4 at iacs.res.in
>> To: gmx-users at gromacs.org
>> Cc:
>> Bcc:
>> Date: Fri, 24 Mar 2017 16:24:21 +0530
>> Subject: How to calculate Hydrophobic and Hydrophilic SASA separately in
>> latest version of gromacs?
>>
>> 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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----- End message from Mark Abraham <mark.j.abraham at gmail.com> -----

Hii
Thank you for your help. I have tried this already but I cannot execute
this command properly(getting some errors). Can you send me the exact
command what I have to use to get hydrophobic and hydrophilic sasa
separately?


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