Thank you very much David. Great. The installment is done. My PC screen was busy on showing alot of lines which I do not really know almost a single one.
Have a good day Regards, Jian Yin -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Friday, October 12, 2007 1:09 PM 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 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 _______________________________________________ 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