[gmx-users] HBlife time
erik.marklund at chem.ox.ac.uk
Fri Jul 3 16:17:46 CEST 2015
If memory serves me right, it computes the HB autocorrelation function based on all individual HBs, then fits Luzar and Chandler’s kinetic model to that (for now).
Erik Marklund, PhD
Postdoctoral Research Fellow
Fulford JRF, Somerville College
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
> On 3 Jul 2015, at 15:02, Nilesh Dhumal <ndhumal at andrew.cmu.edu> wrote:
> Dear Gromacs Users,
> I am calculating hydrogen bond life time for water system. I have 128
> water molecules in the system. The program scan the HB criteria for each
> OH bond with the rest 127 oxygen (128*128).
> For single OH bond I have calculated the HB lifetime. If there are more
> than 1 HB how does the program take care of all hydrogen bond for
> calculating HB lifetime?
> Does it calculate for each OH bond and take the average over the number of
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