Hi Ben,
I'm going to implement option 1 (disable traj write from runmin.f during
imin==5), both for simplicity and because the trajectory writing from
runmin.f doesn't write out box coordinates when ntb>0. I'm not sure if this
is intentional or not, but its necessary for imin==5 to work properly.
So to summarize, when ntwx > 0 and imin==5 only the final minimized
coordinates will be written to mdcrd. In the future it may be necessary to
implement another variable which controls frequency of traj writing from
trajene.f separate from runmin.f.
-Dan
On Fri, Sep 11, 2009 at 1:08 PM, Ben Roberts <roberts.qtp.ufl.edu> wrote:
>
> Hmm...I confess I hadn't thought about the dangers of trying to do this.
> I haven't really done any minimisation of whole trajectories.
>
> Are you saying that for each point in the original trajectory, a whole
> "minimisation trajectory" is produced, making what's almost (but not
> quite) a trajectory of trajectories?
>
> If so, I can see the problem.
>
> Instinctively, I'd go for option #2 of your suggestion, to give more
> flexibility to users and to keep their ability to save trajectories
> during minimisations. But I'm not sure what you mean by care in choosing
> ntwx. If ntwx is an interval which is used in both the output trajectory
> and the individual minimisation trajectories, what's a sensible value?
> If they are probably going to be different, I suppose we might be better
> off going for option #1, for the sake of simplicity.
>
> Other thoughts?
>
> Cheers,
> Ben
>
> --
> Benjamin P. Roberts
> Postdoctoral Research Associate
> Quantum Theory Project
> University of Florida
>
> 2301 New Physics Building #92
> PO Box 118435
> Gainesville FL 32611-8435
> USA
>
> Phone: +1 352 392 6712
> Cell: +1 352 222 3677
>
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> and of the American Chemical Society
>
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--
Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
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Received on Mon Sep 14 2009 - 13:42:32 PDT
