Dear GROMACS users,
Is there a convention about the chirality of the HA1 and HA2 hydrogen atoms in Glycine (relative to the C-alpha)? Glycine is non-chiral, but if one tries to mutate it to another L amino acid, one of these hydrogens should be picked as the analog of a sidechain. Which one is it? As most PDB files do not contain hydrogens, this question seems to be about the behavior of pdb2gmx when creating a .gro file with an all-atom force field (such as opls-aa). Thanks, Ehud Schreiber.
-- 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
