drop in Temp from NVT to NVE

From: S.K. Ghosh (skg30_at_cam.ac.uk)
Date: Wed Jul 02 2008 - 10:18:41 CDT

Hi NAMD users,

I had run an NVT with 2 fs timestep (and rigidbonds) and the temp of the
last step came to 308K. Then I ran an NVE with 1 fs timestep (and so
removed rigidbonds), using the velocities of the last step of NVT run as
the initializing temp. Interestingly, I saw that the velocity of 0th step
of this NVE run was computed as 213K. Could you please give me an insight
into why exactly this could have happened.

I guess it has got to do with how kinetic energy is calculated in the case
of rigidbonds. Does this also have something to do with reduction in
timestep of integration?

Thanks,
Sourav

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:21:09 CST