[gmx-users] T-Coupling and COM removal

Ilya Chorny ichorny at gmail.com
Wed Feb 20 18:15:33 CET 2008

HI All,

I ran some membrane protein simulations and got some strange results. The
RMSD (~.18 nm) of the protein equilibrated quite nicely but when I look at
the trajectory the protein seems to be diffusing way to much over 20ns. The
protein has about 1000 AA. I calculated the KE of the protein, lipid, and
water and got a KE that was  1.5RT, 1.2RT, and .8RT respectively. My T is
My COM removal and T-coupling is for the whole system. I am running 3.3.1.
Is there a problem with T-coupling and COM removal on the whole system?



Ilya Chorny Ph.D.
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