hi,
what is considered the best way to deal with the "ice cube flying through
space" (distortions in the trajectory due to temperature rescaling)
problem in AMBER? After the trajectory has equilibrated, is it recommended
to
set the coupling constant to a larger number or to change ntt from 1 to zero,
or to remove the translational and rotational motions of the center of mass?
Does AMBER have a way to reassing velocities?
Does the pressure coupling have a similar problem?
thanks! Marcela
Received on Fri Jun 01 2001 - 08:10:53 PDT
