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 but with angle 150° due to different definition h-bond angle criterion)*. And I get different numbers.
Grom (2024.2), 3.5A, 30deg 7
VMD, 3.5A, 150 deg 2
For g_hbond I used this command:
gmx hbond -s step5_production.tpr -f step5_production_center.xtc -num hb.xvg -dist hbdist.xvg -ang hbang.xvg -tu ns
Please, do you have any suggestions why I get different numbers from g_hbond compared to VMD
*Thank you very much