----- Original Message ----- From: Jennifer Williams <jennifer.willi...@ed.ac.uk> Date: Wednesday, August 4, 2010 1:47 Subject: [gmx-users] Can I make make_ndx interactive? To: gmx-users@gromacs.org
> > Hi, > > > Is there some way of making the make_ndx file interactive so > that I can include it in a script? > > I would usually type in "a C_O and O_C" to select my atoms > > I've tried altering the example on the webpage for making > commands interactive: That's for making commands *non*-interactive... > > make_ndx -flags <<EOF > a C_O OC > q > EOF -f nn_1.pdb > > but -flags doesn't seem to be recognized. Does anyone know a > work around? -flags on the webpage indicates generically whatever flags you want to use... see the g_energy example there. Mark > > Thanks > > Jenny > > > > > > -- > The University of Edinburgh is a charitable body, registered in > Scotland, with registration number SC005336. > > > -- > 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/search > before posting! > Please don't post (un)subscribe requests to the list. Use thewww > interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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