AMBER Archive (2005)

Subject: AMBER: Velocity Info

From: Vineet Pande (pande_vineet_at_hotmail.com)
Date: Wed Mar 16 2005 - 08:08:42 CST

Dear Amber users:
I would like to know where is the velocity information written in the (-r
restrt) file, and what are its units...thats just for curiosity.
But..imagine I run a short MD with high restraints on solute (i.e. just
solvent MD) , and then I (just) minimize the solute gradually....do the
output coordinates (-r type) of these minimized files have velocity info.?
Do velocities change when minimizing things in NPT ensemble? This is because
then I need to do equilibration and I might use ntx=7, to read velocities
from previous runs...

Thanks,
Vineet

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