Re: [gmx-users] diffusivity computations

Debashis Dutta wrote: Hi all, I have been trying to estimate the diffusivity of an alanine molecule in water with the .mdp file (for md simualtions) given below. When I plot the mean square displacement, however I do not see a linear variation with time (which is what I expected). Moreo

[gmx-users] diffusivity computations

Hi all, I have been trying to estimate the diffusivity of an alanine molecule in water with the .mdp file (for md simualtions) given below. When I plot the mean square displacement, however I do not see a linear variation with time (which is what I expected). Moreover, the estimated dif

[gmx-users] diffusivity computations

Hi, I have trying to estimate the diffusivity of an alanine molecule in water with the following .mdp file (for md simualtions). ; Preprocessing title = Alanine with Water cpp = /lib/cpp include = define = ; Run Control integrator