On 12/13/10, Stephane Abel <stephane.a...@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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