Re: [gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model

Dear Erik, I tried unfolding the trajectory using trjconv -pbc nojump option as well. But I did not get the correct t^-3/2 scaling. I am using Gromacs version 4.6.5. Best regards, Abhinav On Wed, Sep 13, 2017 at 3:30 PM, Erik Marklund wrote: > Dear Abhinav, > > This

Re: [gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model

Dear Abhinav, This is a bit tricky. We implemented the geminate recombination model some time ago, but have taken it our of the gmx hbond tool because it complicates the code quite a lot. That said, if you want to use that old code you first need to "pbc-unwrap” your trajectory using trjconv

[gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model

Dear Gromacs Users, Kindly consider this as my query mail as in the last mail, subject line was not complete. I apologize for the same . I am trying to calculate hydrogen bond correlation function Cdd(t) for bulk water (TIP4P/2005 water) using reversible geminate recombination as mentioned in