[gmx-users] Re:Ask help about stochastic dynamics at different protonation state

Wei Fu fuwei at adrik.bchs.uh.edu
Sun Feb 15 06:40:01 CET 2004

Hi, XAvier,

    I do want to do a regular MD, that will be much easier. But my protein
is special, it will add more water if do MD, the total atom number
will be more than 120000, I want to do a timescale (i.e. 100-500ns)
simulation to observe the large conformational motion of protein. So, I
want to run SD. Also, we do not have enough resource to do such big
calculation. Anyway, thank you very much for your response.


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