[gmx-users] [Fwd: g_sas for each residu]

[Mark Abraham]

On 12/13/10, Stephane Abel  <Stephane.Abel at cea.fr> wrote:
> Hi all,
> 
> 
> I would like to use g_sas to compute and give surface area changes of each residu of a peptide (25 AA long) and *not* the average per residu given by the argument -or) along the simulation time. If yes how ?  Of course, i think, i can use an index file, but for 25 AA, it will take a long time.....
> 

Somehow you want to generate the matrix of SAS with time in one dimension and residue on the other. I forget if there's an elegant g_sas way to do this, but at worst you can trjconv separate frames, use g_sas -or, and concatenate the results into the matrix.

Then IIRC tools like gnuplot will let you write a plot expression that instructs it to plot the result of subtract corresponding elements of different columns in the data set against some other value...

Mark
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