Dear All, I know the residue numbers of SOL molecules (which are more than thousands) which I want to remove them from a gro file. I searched that make_ndx can be used make a index file to define residues. But It is a prompt based tool and its difficult to type manually thousands of residue numbers.
1) Is there some way to feed the residue numbers to make_ndx? Or I need to make index file format my self by some scritpting Or is there is rather easier way of doing in gromacs. 2) Also is there any direct command which helps to remove a residue number directly from a gro file without using index file input; means residue defined in command itself? 3) Also once I get index file can editconf help to write a new gro without the residues mentioned in index file?. I used this editconf -f my.gro -n index.ndx -o del.gro . This gave me del.gro having residues mentioned in index file. But I want del.gro file without the residues mentioned in index file. regards, -- 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
