[gmx-users] translational dipole moment during the simulation

Nilesh Dhumal ndhumal at andrew.cmu.edu
Sat May 17 19:46:49 CEST 2014


I am calculating rotational and translational part of dipole moment. For
translational dipole moment I want to save the velocities each 5fs and for
rotational part I want to update trajectory each 2ps. I am running 30ns
simulation. The size of trajectory is big and simulation get crashed
because of less space.

Could it possible to print only velocity at the center at each 5 fs?

I am thinking to calculate the velocity at the center and the change
during the simulation. How difficult  to make this change in the code?


More information about the gromacs.org_gmx-users mailing list