On Tue, Apr 9, 2013 at 5:19 AM, gromacs query <gromacsqu...@gmail.com>wrote:
> Dear All, > > I have a pdb file in which has only heavy atoms (means all atoms except > hydrogen) and a corresponding itp file with all atoms (including > hydrogens). The heavy atoms in pdb file are in sequence order as in itp > file. > > e.g. > itp pdb (no Hydrogens) > **** ***** > C1 C1 > H1 C2 > H2 O1 > H3 > C2 > H4 > H5 > O1 > > With this pdb (missing Hs ) Is there any way to add hydrogens (which are in > itp file) to write a *.gro file having all heavy and hydrogen atoms? > > Write an .hdb entry and pdb2gmx will do it for you. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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
