[gmx-users] g_hbond (method)
anil at chem.iitb.ac.in
Thu Jun 7 03:20:47 CEST 2007
I would like to know the actual cut-off angle used by gromacs package to
calculate Hydrogen bond.
since in User manual of version 3.2 and earlier, it was written
á equal to or lesser than áHB = 60 degree
While in User manual of version 3.3, it is mentioned as
á equal to or lesser than áHB = 30 degree
so,in actual whether program uses 30 degree or 60 degree in all versions
of GROMACS packages. I hope and believe that it (GROMACS) uses 30 degree
cut-off criteria for angle (standard and typical value).
Thanks in Advance,
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