Re: [gmx-users] Regarding H-bond autocorrelation

See the Luzar and chandler papers that I believe are mentioned when you run g_hbond -ac. The subtraction is not mentioned in that paper, however. Erik 17 jun 2011 kl. 06.59 skrev bipin singh: > Thanks Sir,for your reply... > I have a silly question regarding the g_hbond's autocorrelation output

[gmx-users] Regarding H-bond autocorrelation

Thanks Sir,for your reply... I have a silly question regarding the g_hbond's autocorrelation output: The output contains the following four columns (i)  Ac fin sys(t) (ii)  Ac(t) (iii) Cc contact,hb(t) (iv) -dAc fs/dt As I understood the first column is the acf with background subtraction,and the

Re: [gmx-users] Regarding H-bond autocorrelation

Thanks Sir,for your reply... I have a silly question regarding the g_hbond's autocorrelation output: The output contains the following four columns (i) Ac fin sys(t) (ii) Ac(t) (iii) Cc contact,hb(t) (iv) -dAc fs/dt As I understood the first column is the acf with background subtraction,and the

Re: [gmx-users] Regarding H-bond autocorrelation

Could be. But, if memory serves me right, there's another dataset in the output, which shows the acf without the "background subtraction". Erik 14 jun 2011 kl. 12.10 skrev bipin singh: > I am using the Gromacs 4.5.3is that feature is present in > this version.. > > On Mon, Jun 13,

Re: [gmx-users] Regarding H-bond autocorrelation

I am using the Gromacs 4.5.3is that feature is present in this version.. On Mon, Jun 13, 2011 at 21:39, Erik Marklund wrote: > Hi, > > The problem is that g_hbond subtracts a "background level" to compensate for > the finite size of the system. I thought that feature had been taken

Re: [gmx-users] Regarding H-bond autocorrelation

Hi, The problem is that g_hbond subtracts a "background level" to compensate for the finite size of the system. I thought that feature had been taken away, however. Are you using old code? Erik 12 jun 2011 kl. 19.33 skrev bipin singh: > Hello, > > I am calculating the H-bond autocorrelation

[gmx-users] Regarding H-bond autocorrelation

Hello, I am calculating the H-bond autocorrelation using g_hbond for my system, but after plotting I have observed that the value for c(t) is reaching to negative, as far as I know it can not be negative as the probability can not be negative...please suggest where is the problem.. -- ---

[gmx-users] Regarding H-bond autocorrelation

Hello, I am calculating the H-bond autocorrelation using g_hbond for my system, but after plotting I have observed that the value for c(t) is reaching to negative, as far as I know it can not be negative as the probability can not be negative...please suggest where is the problem.. -- --