AMBER Archive (2005)

Subject: Re: AMBER: Velocity Info

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Wed Mar 16 2005 - 08:55:07 CST

Hi, Vineet,

If you mean minimization (imin = 1), then you won't have velocities
information in your restrt file. If you mean relaxation, then the
velocity information can be read with irest = 1 and ntx = 7.

Guanglei

Vineet Pande wrote:
> 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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