[gmx-users] integration scheme
lzheng at me.rochester.edu
Fri May 9 21:24:01 CEST 2003
Dear Gromacs pals:
This may be trivial, but I am curious. When Nose-Hoover temperature
coupling is used, the accelerations are dependent on velocities, then
regular leap-frog algorithm can't solve this kind of equations. This is
v(t+0.5*dt) = v(t-0.5*dt) + a(t)*dt
however a(t) depends on v(t), which is unknown at this time.
How does Gromacs do with it?
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