[gmx-users] How to use make_ndx in script to combine 2 groups

Hello Users I plan to use make_ndx in a script for passing it on to grompp by combining two groups of molecules in my system. When running interactively I use make_ndx -f xyz.gro -o index.ndx Choose groups : group1 | group 4 hit enter type q hit enter I was thinking of putting these set of

Re: [gmx-users] How to use make_ndx in script to combine 2 groups

Hello, Shell script can do this. Multiple lines can be redirected by a here document. You can make a script including the lines below, or just type these lines in shell terminal make_ndx -f xyz.gro -o index.ndx << EOF group1 | group4 q EOF A simpler way to do th