AMBER Archive (2008)

Subject: Re: AMBER: steered MD initial state

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Tue May 06 2008 - 11:37:54 CDT

Hi Bud,

If I understood correctly, what you are getting are maybe different
trajectories, but all started from the same replica, that only differ
on the random number used as seed. After the temperature
equilibration, You end up with a number of different restart files
which you then use for the SMD runs, is that correct? If this is the
case, I'm afraid you may be right and the different starting points
are not necessarily of the same ensemble.

The idea in Jarzynski calculations is that each replica will be a
different *starting point* for the process, all belonging to the same
initial ensemble. The way we do it here is extracting frames from an
equilibrated trajectory, for example, one frame every 100ps or so, so
that each replica is a different starting point, all belonging to this
same initial ensemble. Still, it is a good idea to give each replica a
different random number seed, especially if you are using the Langevin
thermostat (which you SHOULD, especially for QM/MM calculations).

HTH,
Gustavo.

On Tue, May 6, 2008 at 12:04 PM, M. L. Dodson
<activesitedynamics_at_comcast.net> wrote:
> Hello Ambers,
>
> I have question about setup of SMD runs having to do with selecting
> the initial coordinates and velocities. I understand from the
> literature that all replicates should be drawn from the same well
> equilibrated ensemble. To ensure that I was getting sufficiently
> independent trajectories for the SMD replicates, I took my (well
> equilibrated) restart file, truncated the velocities with NTX=1, and
> set each replicate up with different random number generator seeds
> (chosen from output from random.org). This is a QMMM run
> investigating a proton transfer reaction, so I carried out a 100000
> step (0.05fs step size, QM shake turned off) equilibration of the
> temperature. Analysis showed the temperature across the trajectory to
> have stabilized. I followed this with the SMD run. These SMD
> trajectories, differing by random number generator seed, constitute
> the replicates to be averaged with the Jarzynski procedure.
>
> Due to a question on the list a couple of days ago, I reread the
> Theor. Chem. Acc. paper by Dr. Roitberg and his coworkers. They point
> out that the SMD trajectory replicas going into the Jarzynski
> averaging algorithm should be drawn from the same starting ensemble.
> After rereading the paper, I got nervous. Does my protocol render the
> replicate trajectories invalid for use because my protocol means they
> are no longer drawn from the same initial ensemble?
>
> My thought process was perhaps too focused on the independence of the
> trajectories, but it seems to me this protocol is no more invalid than
> repeated experimental atomic force microscope pulling runs.
>
> Does anyone have any comments on this? I would appreciate hearing
> them.
>
> Bud Dodson
> --
> M. L. Dodson
> Business Email: activesitedynamics-at-comcast-dot-net
> Personal Email: mldodson-at-comcast-dot-net
> Phone: eight_three_two-56_three-386_one
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