[gmx-users] Help about g_hbond and angle cutoff
alejandro esteban blanco munoz
ablanco at alumnos.utalca.cl
Sat Jan 14 13:58:07 CET 2012
Hi gromacs Users:
I have a doubt respect to how g_hbond consider the cutoff angle (-a) Acceptor-Donnor-Hydrogen in gromacs 4.5.4. I need to evaluate the hydrogen bonds with an anble larger than 135°. The default value of the angle is cutoff in g_hbond is 30°, so this value means that the H. bonds larger than 30° will be evaluated? or the angles to evaluate will be larger than 150° (180° - 30°) as is proposed in this post for gromacs 3.1.1: http://lists.gromacs.org/pipermail/gmx-users/2003-January/003970.html
If the second case was correct, then the value to use in my case should be "-a 45" for looking all H. bonds larger than 135°?
Thank you, bye.
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