Hi, I am a gmx newbie, so please don't bite too much! :)
Learning gmx, I am experimenting with simulations with multiple identical small chains. What I did was: - I generated the peptides with pymol - Generated a .gro with pdb2gmx - Used editconf to create translated copies - Stitching them together and creating the complete file, adjusting numbers etc. manually It worked well, but the chains are not recognized as *different* chains -which could be useful. Documentation says I should use another format like the pdb, but it is a bit sparse on the subject. I think I can use pdb instead of gro if needed, but does this also work when creating boxes etc.? Isn't there a way to get chain identifiers in a gro file? What is best practice? Thanks a lot, Massimo _______________________________________________ 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 the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
