[gmx-users] g_sas by 3.3.1 and 3.3.2 give different results

[Yin Jian]

Hi Mark,
Since I have only a user account, I cannot install the version 3.3.2 by
myself into our system.  The command
I used are:
g_sas -f 1hz3_model01_cg_genbox_md2.xtc -s
1hz3_model01_cg_genbox_md2.tpr -n 1hz3_model01_cg_genbox.ndx -o
md2.abeta_sas
and
~/bin/g_sas -f 1hz3_model01_cg_genbox_md2.xtc -s
1hz3_model01_cg_genbox_md2.tpr -n 1hz3_model01_cg_genbox.ndx -o
md2.abeta_sas 
for module g_sas in version 3.3.1 and 3.3.2, respectively.

Could you please tell me if I could install a local version of 3.3.2
instead of this dirty trick, I would appreciate it.


Thanks for your reply.


Regards,
Jian Yin

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Friday, October 12, 2007 10:59 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] g_sas by 3.3.1 and 3.3.2 give different results

Yin Jian wrote:
> Hi David,
> I used g_sas modules in version 3.3.1 and 3.3.2 but got not the Same 
> results as follows ================================ tail sas331.xvg 
> sas332.xvg ==> sas331.xvg <==
>     399982     20.4122     3.54058     23.9528     25.8919
>     399984     20.3506     3.38663     23.7372     27.7211
>     399986     19.9196     3.60215     23.5217     25.9177
>     399988     19.6425     3.54057     23.1831     26.6648
>     399990     20.3814     3.41742     23.7988     25.7631
>     399992     20.2582     3.35585     23.6141     25.9176
>     399994     20.5661     3.38664     23.9528     26.8451
>     399996     19.1807       3.479     22.6597     25.5827
>     399998     19.7656     3.38663     23.1523     25.0932
>     400000     20.8432     3.41742     24.2606      26.639
> 
> ==> sas332.xvg <==
>     399982     20.9664      2.9864     23.9528    -1.15934
>     399984     22.3826     1.35466     23.7372     4.01904
>     399986     21.5205     2.00119     23.5217   -0.721367
>     399988     21.1511     2.03198     23.1831     4.86922
>     399990     20.8124     2.98639     23.7988    -7.65164
>     399992     20.8124     2.80167     23.6141     9.42928
>     399994      22.321     1.63174     23.9528     6.23466
>     399996     20.7201     1.93962     22.6597     10.6917
>     399998     20.6277     2.52458     23.1523    -4.94651
>     400000      22.752     1.50859     24.2606     3.73564
> =====================================
> What's the matter? Thanks

Please provide your command lines, system description, etc. The above is
like telling your car mechanic that your old car doesn't do the same
thing as your new car. He'll shrug and do nothing until you give him
something useful to work with.

Mark
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