[gmx-users] G_sas change in hydrophilic and hydrophobic surface area

[rama david]

Hi  justin,
Thank you for reply.
As per your suggestion,
                The whole protein should always be the group for the
surface calculation. Whatever subset of those atoms (i.e. residues of
interest) can be the output group.

So as per your suggestion I have to select the protein as my option 1 and
for output I have to select the hydrophilic residues or hydrophobic
residues as per my choice ....Is these is right ??? or  Am I wrong???
 ( That means I have to make to index file that contain two groups
hydrophilic and hydrophobic residues.)

Would you please tell me why not select the protein as output, as I am
calculating the change  in the hydrophilic and hydrophobic surface area of
protein...???

As per the manual,

     The program will ask for a group for the surface calculation and a
group for the output. The
calculation group should always consists of all the non-solvent atoms in the
system. The output group can be the whole or part of the calculation group.



As two protein comes closer in simulation they formed the antiparrallel
beta strand, I want to find the change in hydrophilic and hydrophobic
surface area of protein...



With Best Wishes and Regards,
Rama david

On Thu, Nov 22, 2012 at 11:32 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/22/12 2:36 AM, rama david wrote:
>
>> Dear user ,
>> I simulate the two  protein in random coil position, when they come close
>> they form antiparallel  beta sheet structure.
>>     I want to calculate the change in hydrophilic and hydrophobic surface
>> area over my simulation time.
>> For usig g_sas  Should I have to make the different index group for
>> hydrophilic and hydrophobic residues
>> Or should only have to select the option protein both the time.
>>
>>
> The whole protein should always be the group for the surface calculation.
> Whatever subset of those atoms (i.e. residues of interest) can be the
> output group.
>
> -Justin
>
> --
> ==============================**==========
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> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
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