Hi There is a new problem :-(
If I used the commands g_select -s molecule.pdb -select '"Close to ISO" resname SOL and within 1.2 of resname ISO' and trjconv -n index.ndx -f molecule.pdb -s molecule.pdb -o output.pdb I got only water in my output.pdb Than I tried all 8 possible permutations of ISO and SOL in g_select and I always got only water or only the molecule without any water. But what I need is the molecule and only three layers of water around the molecule. What is the problem? Thanks for helping me. Greetings Lara -- 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/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
