[gmx-users] calculation of standard deviation of SASA per residue

[Harpreet Basra]

Hi

I want to calculate the standard deviation of SASA of each residue of a
peptide. When using -or option for complete peptide in g_sas we get residue
vs sasa only. So i tried by creating an index file for each residue
separately (residue1.ndx, residue2.ndx and so forth) and then by
calculating by using -o option i got time vs sasa for each residue,
thinking that this will give me average sasa per residue as well as its
standard deviation. But I see that the average value obtained by this
method for each residue is different from the one i got by using -or option
(and calculating for complete peptide). Why is it so? Doesnt -or option
gives average sasa over entire trajectory per residue? Can anyone suggest
any way to compute the standard deviation?

Thanks.

Regards,
Harpreet
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