[gmx-users] minor edits to a .gro file

[Nash, Anthony]

Hi all,

I¹m looking to open a .gro file, add in six hydrogen dummy atoms (I can
rename the atom name/type, I just need the correct x, y and z coords) to
the end of an amino acid sidechain and save whilst preserving as much of
the .gro format as it can.


I would normally load the crystal/derived structure as a .pdb into
Avogadro or smaller fragments from Gaussian output. Unfortunately, as I
have defined a completely bespoke post-translation amino acid I can¹t
restore to .pdb with the aim of using Avogadro, too much can go wrong.
 

Recommendations for Gromacs friendly editing tools would be appreciated.

Thanks
Anthony