[gmx-users] Donor acceptor detection

Parvez Mh parvezmh89 at gmail.com
Wed Jun 10 06:38:21 CEST 2015


Dear users and admin,

           My system consists of -NH and -OH functional group. Atom names
are N23, H24(attach to nitrogen) and O25 and H26(attach to O). I want to do
hydrogen bond analysis. I created two index group using make_ndx in
following way
a N23 | a H24
and
a O25 |  H26

I choose N23_H24 as first selection and O25_H26 as second selection. I am
curious if i am correct analyzing hydrogen bond between two group. I am
also curious how do gromacs detect donor and acceptor or Hydrogen attach to
donor(that is important for angle measurement). Does gromacs detect first
letter in atom name like N in N23 to detect ?
I will be very grateful, if anybody give me clear idea.

Regards
Masrul


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