[gmx-users] g_sas with 3.3 and 3.3.2 gives different results

[Isabella Daidone]

Hi,

I have a box with multiple peptides in it.
When I run g_sas either on a single peptide  or on all peptides I get 
different results with version 3.3 and version 3.3.2

1) On a single peptide (I chose 1 peptide for surface calculation and 1 
peptide as the output):

with 3.3:
# g_sas -f ../traj1_12_1micro_System_dt100ps.xtc -e 100 -s topol33.tpr -o area1_33.xvg -n index.ndx
#
          0     1.05683     1.53052     2.58735           0

with 3.3.2
# g_sas -f ../traj1_12_1micro_System_dt100ps.xtc -e 100 -s topol332.tpr -o area1_332.xvg -n index.ndx
          0    0.973462     1.61389     2.58735           0

2) On all peptides (I chose ALL peptides for surface calculation and ALL
peptides as the output):

with 3.3:
# g_sas -f ../traj1_12_1micro_System_dt100ps.xtc -e 100 -s topol33.tpr -o area33.xvg
          0     35.3378     40.1608     75.4986           0

with 3.3.2:
# g_sas -f ../traj1_12_1micro_System_dt100ps.xtc -e 100 -s topol332.tpr -o area332.xvg
          0     37.7036     50.8631     88.5667           0

Am I doing something stupid or is it a bug?

Thanks,

Isabella

  -----------------------------------------------------
     Dr. Isabella Daidone
     Computational Molecular Biophysics, IWR
     University of Heidelberg, Im Neuenheimer Feld 368
     D-69120 Heidelberg, Germany.
     Tel.: +49-(0)6221-54-8806, Fax: -8868
     email: Isabella.Daidone at iwr.uni-heidelberg.de
     http://matisse.chem.uniroma1.it/isabella/index.html
  -----------------------------------------------------