[gmx-users] reading Hydrogens from an itp file
jalemkul at vt.edu
Tue Apr 9 14:35:42 CEST 2013
On Tue, Apr 9, 2013 at 5:19 AM, gromacs query <gromacsquery at 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
> itp pdb (no Hydrogens)
> **** *****
> C1 C1
> H1 C2
> H2 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540)
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