[gmx-users] g_bond -hx
ester.chiessi at uniroma2.it
Mon Mar 5 17:00:56 CET 2007
I used g_hbond with -hx option, to study intramolecular bonding in my
polymer (a poly(vinyl alcohol) partially hydrophobized with metacrylate
I found a quite high number of hydrogen bonds between n-n residues. What
does a HB between n-n residues represent? A intra-residue HB? I have only 8
residues that could form intra-residue HBs, within a total of 818 residues,
and I found with g_hbond -hx about 35 n-n HBs per frame. How this result
could be explained?
I obtained the same results with gromacs 3.2.1 and gromacs 3.3.
Thanks in advance for any suggestion
Dipartimento di Scienze e Tecnologie Chimiche
Università di Roma Tor Vergata
Via della Ricerca Scientifica
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