[gmx-users] The tumbling of protein in water

Tanping Li jia_11_osu at yahoo.com
Wed Aug 31 20:35:06 CEST 2005

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.


More information about the gromacs.org_gmx-users mailing list