[gmx-users] problem with g_sas

[Berk Hess]

>From: Nguyen Hoang Phuong <phuong at theochem.uni-frankfurt.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] problem with g_sas
>Date: Mon, 3 Jul 2006 11:08:12 +0200 (CEST)
>
>
>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.

The 3.1.4 contained many bugs, which I had fixed for 3.2.
The 3.3 results should be correct.

Berk.