Hi Erik,
Thank you for fast reply.
I knew about differences between definitions of angle criterion in Gromacs,
VMD and cpptraj but I didn't realize that there is nontrivial relationship
between these two different definitions.
I have gone deeper into this problem and now it makes sence to me.
Tha
Hi Ondrej,
They use different angles to determine if it is a bond or not. See respective
manuals.
Kind regards,
Erik
Erik Marklund, PhD
Postdoctoral Research Fellow
Fulford JRF, Somerville College
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Pa
Hi gromacs users.
I did h-bond analysis between solute and solvent using g_hbond utility with
default settings (3.5A, 30°) and same analysis in VMD (Hydrogen bonds
module) with same settings. And I get different numbers. So I did same
analysis with cpptraj from Amber (angle 150° due to different de
