[gmx-users] problem with g_sas

[Nguyen Hoang Phuong]

Dear All,

I have been using two versions of gromacs to calculate the solvent 
accessible surface for one peptide. However, I got totally different 
results:

with g_sas (3.1.4)
-------------
@ s0 legend "Hydrophobic"
@ s1 legend "Hydrophilic"
@ s2 legend "Total"
@ s3 legend "D Gsolv"
          0     18.1359     14.8618     32.9977     75.6148
          2      17.551     14.7032     32.2542     76.3397
          4     17.5909     14.9342     32.5251     74.9647

with g_sas (3.3)
-----------
@ s0 legend "Hydrophobic"
@ s1 legend "Hydrophilic"
@ s2 legend "Total"
@ s3 legend "D Gsolv"
          0     7.47723     3.36859     10.8458     33.2533
          2     7.20544     3.54103     10.7465     32.9583
          4     7.23756     3.41761     10.6552     31.1379

I found some new features of g_sas of v. 3.3 over v.3.1.4 as described in 
the known bugs section. Is it the reason to make a diference? Or maybe 
something else?

Of course, the input files are the same for the two calculations.

Phuong