Re: [gmx-users] Diffusion coefficient depenting on time interval

Erik Marklund wrote: Hi users, I have simulated a box of NVT-water, more specifically the flexible urey-bradley-like TIPS-reparametrisation by Dang and Pettitt (1987). What I notice is that the diffusion coefficient increases when I calculate it from a longer snippet from my trajectory. If I

[gmx-users] Diffusion coefficient depenting on time interval

Hi users, I have simulated a box of NVT-water, more specifically the flexible urey-bradley-like TIPS-reparametrisation by Dang and Pettitt (1987). What I notice is that the diffusion coefficient increases when I calculate it from a longer snippet from my trajectory. If I use only 100 ps; star