[gmx-users] Re: Water models and diffusion coefficient
joinforfun8909 at gmail.com
Sat Feb 9 15:12:34 CET 2013
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?
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