[gmx-users] Hydrogen bonds

Dr. Seema Mishra seema_uoh at yahoo.com
Sat Jul 4 08:00:22 CEST 2015


Hello Gromacs users,
A simple question, I know. But still asking. I would like to know about the stability of hydrogen bonds between protein and ligand and looking for H bonding patterns present between  particular amino acid residues and ligand after simulation. How to interpret the following output from a index.ndx file generated using -hbn option for g_hbond command:
[ hbonds_Protein-LIG ]
    100    101   3827
    377    378   3827
    521    522   3827
   2677   2678   3812
   2677   2678   3813
   3381   3382   3812
   3381   3382   3813
   3824   3825   1963
   3824   3825   2218
   3824   3825   2219
   3829   3830    100
   3829   3830    377
   3829   3830    654
   3829   3830    655
   3829   3830   1963
   3829   3830   2218
   3829   3830   2219 ---


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