[gmx-users] The tumbling of protein in water

[Tanping Li]

Dear all,

I am running MD of a protein(myoglobin) in solution. I
use GROMACS force filed and SPCE water. The protein
tumble slowly in solution. But the timescale from the
simulation is much slower than the experiment(more
than double). Does anybody have such kind of
experience? Could you give me the information what
cause the large difference, force or something else,
or could you introduce me the journals about this? How
can I improve the situation? Any suggestion will be
appreciated greatly.



Best
Tanping