xuji wrote: > Hi all gmx users: > > I need to simulate a protein with its N-terminus acetylated. I've > already have the protein PDB file, but I don't know how to > add the acetyl functional group informations to the PDB file. Can > someone give me some methods?
Various forcefields have an acetyl residue for this purpose. Look in the .rtp file and see what you have available. You may need to rename the residue for the atoms that should be in ACE and not the N-terminal residue proper. Mark _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
