Try this: echo -e "1|14\nq\r" | make_ndx -f input.pdb
Hope it works! o/ 2014-08-07 9:52 GMT-03:00 Albert <mailmd2...@gmail.com>: > Hi Joao: > > thanks a lot for kind reply. > > I don't get the point how to use it properly. I am trying to insert > > #ifdef POSRES_UNK > > > betwee the following two lines: > > > > ; position restraints for System of > [ position_restraints ] > > > > It should be looks like the following after script: > > > > ; position restraints for System of > #ifdef POSRES_UNK > [ position_restraints ] > > > can you elaberate more how to use it? I tried to run it with command: > > cat tmp.itp > ligand.itp << EOF > ? #ifdef POSRES_UNK > ? EOF > > it seems doesn't work... > > THX > > Albert > > > > > On 08/07/2014 02:37 PM, João Henriques wrote: > >> Something like this. Edit it according to your needs. >> >> """ >> cat > file << EOF >> #ifdef POSRES_UNK >> EOF >> """ >> > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- M.Sc. Maurício Menegatti Rigo Núcleo de Bioinformática do Laboratório de Imunogenética Departamento de Genética Instituto de Biociências Universidade Federal do Rio Grande do Sul - Campus do Vale Av. Bento Gonçalves, 9500 - Bairro Agronomia - Prédio 43323 M CEP:91501-970 Caixa Postal 15053 Porto Alegre, RS, Brasil Tel: +55 51 3308 9938 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.