Yin Jian wrote:

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.

From source it is easy, just use the ./configure --prefix=/home/jian/gromacs332

For your g_sas problem, please submit a bugzilla. I could have introduced a problem there.


Thanks for your reply.


Regards,
Jian Yin

-----Original Message-----
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] 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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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
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