[gmx-users] Average no of hbonds
s.neumann08 at gmail.com
Tue Sep 6 15:37:32 CEST 2011
Dear Gromacs Users,
I am calculating hbonds between my 10 ligands and each residue... How does
Gromacs calculate average number of hbonds per timeframe?
Av. num of hbonds/timeframe
To check whether that is correct I added all hbonds formed with Glycine
during my simulation time over 2000 (each 50ps) timeframes and I obtained
value: 2900. If you divide it by 2000 you will never get 0.96 obviously. How
does Gromacs calculate it?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users