First I created index file with all oxygen atoms of water molecules using make_ndx -f lys_full.gro -o index_soloxy.ndx Then I used g_hydorder -f lys_full.xtc -s lys_full.tpr -n index_soloxy.ndx -or file1.out file2.out
Following output appeared: Program g_hydorder, VERSION 4.6.3 Source code file: /root/gromacs-4.6.3/src/tools/gmx_hydorder.c, line: 702 Fatal error: No or not correct number (2) of output-files: 1 For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Please guide me in filing redmine issue. I have read following link: http://www.gromacs.org/Developer_Zone/Redmine But could not locate link to file redine issue. On Wed, Oct 2, 2013 at 12:41 AM, David van der Spoel <sp...@xray.bmc.uu.se>wrote: > On 2013-10-01 19:51, Nidhi Katyal wrote: > >> Please provide me with necessary guidance. I have already posted this >> thrice but have not got a single reply >> Thanks in advance. >> >> >> On Tue, Oct 1, 2013 at 3:40 PM, Nidhi Katyal <nidhikatyal1...@gmail.com>* >> *wrote: >> >> Hello everyone, >>> >>> I would like to calculate angle tetrahedral order parameter of water >>> molecules as defined by Chau et al (eq 3). I am using g_hydorder of >>> gromacs 4.6.3 with my index group containing all oxygen atoms of water: >>> g_hydorder -f *.xtc -s *.tpr -o file1.xpm file2.xpm -or file_1.out >>> file_2.out -n index.ndx >>> I am getting following error; >>> No or not correct number (2) of output files :1 >>> >> > Please give exact command line with file names and output cut-and pasted. > The program needs indeed two output files of both types. > > It seems that your command line is ok nevertheless. > > Please file a redmine issue and assign it to me. > > > It seems from above that correct number should be 2 but user is supplying >>> only 1 and so is the error. But I am giving names of two output files. >>> Also, I am unable to understand what exactly is contained in these >>> two/four output files. I tried to comprehend this by looking at >>> gmx_hydorder.c and could make a guess that I actually need sgmol/sgmean >>> (variables as defined in program) as the final output. >>> Please help me understand the usage of this command in order to fulfill >>> my >>> aim.I have posted this twice but have not got a single reply. >>> Thanks in advance. >>> >>> > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
