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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the www
interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
