[gmx-users] integration scheme

Lianqing Zheng 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? 



More information about the gromacs.org_gmx-users mailing list