Thanks to Azoia and nayeem The solution from Azoia is perfectly working :)
Thx. 2012/2/10 Nuno Azoia <[email protected]> > There is a more direct way. In the script just use > g_msd -f *.xtc -s *.tpr -o *.xvg -rmcomm <<EOF > Number > Number > EOF > > where Number denotes the group number, or the group name, matching the > definition on the index file. It will work in both ways. It can be > used with one, two , or the number of "answers" you need to supply. > > Nuno Azoia > > On Fri, Feb 10, 2012 at 11:54 AM, shahid nayeem <[email protected]> > wrote: > > Create a file named input.g_rms. write the group number in this file. In > > your shell script after command line write <input.g_rms. when the > command is > > executed in shell the file input.g_rms having group number will be read. > > Hope it works. > > Shahid nayeem > > > > On Fri, Feb 10, 2012 at 4:19 PM, Kiwoong Kim <[email protected]> > wrote: > >> > >> Hi, > >> > >> I'm not good at shell programming now. > >> For the simplicity, I wrote down all the gromacs commands in one shell > >> script. > >> > >> It means that if I execute the .sh file, then every works including > graphs > >> used for analysis are done. > >> However, when there are g_msd -f *.xtc -s *.tpr -o *.xvg -rmcomm, I have > >> to select the groups manually. > >> This is quite inconvenient... > >> > >> Is there any way to handle this?? > >> > >> Thanks in advance > >> > >> -- > >> gmx-users mailing list [email protected] > >> 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 [email protected]. > >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > -- > > gmx-users mailing list [email protected] > > 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 [email protected]. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > -- > Nuno Gonçalo Azoia Lopes > > Rua Nascente, nº 25 > 4705-473 Escudeiros > > Tel: 253 683 198 > Móvel: 965 382 487 > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
