[gmx-developers] Re: g_sas difference between 4.0.7 and 4.1(4.0.99_development_20090425)/4.5.2

[Roland Schulz]

I don't know whether someone else knows what the reason is.
The reason can be found automatically using "git bisect run" and a small
shell script which build gromacs, runs g_sas and reads the output.

Roland

On Fri, Apr 8, 2011 at 2:02 PM, Ilya Chorny <ichorny at gmail.com> wrote:

> Can anyone point me to the changes that were made for g_sas between 4.0.7
> and 4.5? I get different results (see below).  I read through the bug and
> revision history and could not find anything.
>
> g_sas 4.0.7:
>
> @ s0 legend "Hydrophobic"
> @ s1 legend "Hydrophilic"
> @ s2 legend "Total"
> @ s3 legend "D Gsolv"
>          0     119.157     115.294     234.451    -586.244
>
>
> g_sas 4.1(4.0.99_development_20090425):
>
> @ s0 legend "Hydrophobic"
> @ s1 legend "Hydrophilic"
> @ s2 legend "Total"
> @ s3 legend "D Gsolv"
>          0     99.1454     107.813     206.958    -517.304
>
> g_sas 4.5.2
>
> @ s0 legend "Hydrophobic"
>  @ s1 legend "Hydrophilic"
> @ s2 legend "Total"
> @ s3 legend "D Gsolv"
>          0     99.1454     107.813     206.958    -517.304
>
>
> --
> Ilya Chorny Ph.D.
>
>
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