Re: [gmx-users] autocorrelation output g_hbond

…or the hydrogen-bond kinetics of your system may not fit the Luzar-Chandler model for whatever reason. Erik On 17 Jun 2013, at 13:22, Erik Marklund wrote: > Hi, > > Yes, the forward and backward rate constants are for hydrogen-bond breaking > and reforming. You seem to have too poor statist

Re: [gmx-users] autocorrelation output g_hbond

Hi, Yes, the forward and backward rate constants are for hydrogen-bond breaking and reforming. You seem to have too poor statistics to draw conclusions about the backward rate, however. You probably need to simulate longer. Erik On 15 Jun 2013, at 00:38, learnmd wrote: > Hi, > > I have run

[gmx-users] autocorrelation output g_hbond

Hi, I have run a 5 ns simulation with a small protein in water [SPCE]. I am interested in the rate of breakage (sense of how quickly / slowly hbonds are broken and formed) of hbonds between protein and solvent. I ran g_hbond -ac for the trajectory and received the following output: Normalization