Hydrogen bonds: h-bonds.f

This utility identifies hydrogen bonds according to the geometrical criteria and report their statistics.

Input parameters for this utility follow after the trajectory parameters organised in HBOND namelist:

 $HBOND
 parameter=value(s),
 ...
 $END

Parameters:

• NHB = <int.value> Number of different types of hydrogen bonds. Each type of hydrogen bonds is determined by a donor atom (D), acceptor atom (A), and hydrogen atom (H).

• ACC = <int.value 1>,...,<int.value NHB> A list of NHB iteger numbers representing global site numbers for acceptors for each type of hydrogen bond

• DON = <int.value 1>,...,<int.value NHB> A list of NHB iteger numbers representing global site numbers for donors for each type of hydrogen bond

• HYD = <int.value 1>,...,<int.value NHB> A list of NHB iteger numbers representing global site numbers for hydrogen atoms for each type of hydrogen bond

• RMAX = <value> Maximum distance between donor and acceptor (in $\AA$). Default 3.4 $\AA$.

• ANGLE = <value> Maximum angle (in degrees) between D-H and D-A vectors. Default 30 degrees.

• |FOUT '<filename>'| Name of the output file