Hi All,
When I use pdb2gmx of gromacs 5.0.7 to convert 2lsb.pdb to gro file, the initial helix structure of His 177 and His 187 change to coil. I modified the His to HISD in the original pdb to match the residue name in opls-aa forcefield. When I change HISD back to HIS, when viewed in VMD, the helix is back. But when using pdb2gmx, I always got error information, if I keep HIS as the residue name. Do you have any idea what might be the possible problem? Thank you. Min -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
