[gmx-users] It is protein and ligand...Fwd: Protein-Ligand Complex MD simulation : Number of Hydrogen bond ; Options to Choose
Adarsh V. K.
adarsh_p130085bt at nitc.ac.in
Thu Jan 26 10:47:10 CET 2017
Happy to see the response. I need clarification on...The hydrogen bond
between protein and ligand. Generally for drug discovery we use H bond
between protein side chain and ligand. But it is not clear from gromacs
documentation what options to choose after issuing a
gmx hbond...... command
After the command and the screen display options to choose,
Which option I have to choose for the hydrogen bond between *protein and
---------- Forwarded message ----------
From: Adarsh V. K. <adarsh_p130085bt at nitc.ac.in>
Date: Wed, Jan 25, 2017 at 2:18 PM
Subject: Protein-Ligand Complex MD simulation : Number of Hydrogen bond ;
Options to Choose
To: gromacs.org_gmx-users-request at maillist.sys.kth.se, gmx-users at gromacs.org
Protein-ligand complex MD simulation using Gromacs 5.1.4 (Drug discovery)
Can you please tell me command for Number of Hydrogen bond plot?
It is # gmx hbond...
But what option we have to choose, apart from Ligand (13)
Is it (option after the command),
Adarsh V. K.
More information about the gromacs.org_gmx-users