[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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