Thanks for your reply David. However, what I am concerned is that with the parameters, q[O] = -0.870, and q[H] = 0.435, the original author reported diffusion coefficient very close to 2.0 e-5 cm^2/s. My values for even much longer simulations (200 ns after 1ns each of NVT and NPT equilibration) reports diffusion coefficients which are always much lesser ( in the range 1.4 - 1.5 e-5 cm^2/s).
I was wondering if there is something that I should understand better about g_msd not getting the right mass of H atoms? -- View this message in context: http://gromacs.5086.n6.nabble.com/Water-models-and-diffusion-coefficient-tp5005377p5005380.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
