[gmx-users] reading Hydrogens from an itp file
gromacs query
gromacsquery at gmail.com
Tue Apr 9 11:19:46 CEST 2013
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?
regards,
Vishal
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