Thanks Jason!
Cheers!
2013/4/7 Jason Swails <jason.swails.gmail.com>
> On Sat, Apr 6, 2013 at 4:38 PM, Diego Javier Alonso de Armiņo <
> diegoarmino.gmail.com> wrote:
>
> > Is there a way to make pmemd.cuda print distances (between atoms) to a
> file
> > for every MD step without having to print the whole structure?
> > I was thinking to put a restraint (as in umbrella sampling) with cero
> force
> > constant and set nmropt=1, and
> >
> > &wt TYPE='DUMPFREQ', ISTEP1=1 /
> > &wt TYPE='END' /
> > DISANG=dis.RST
> > DUMPAVE=x.dat
> >
> > plus the restraint file defining the (null) force constants and atoms
> > between which the distance should be measured.
> >
> > Is there a more "legal" alternative?
> >
>
> This is the only way I am aware of (I am pretty certain there is no other
> way).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Sun Apr 07 2013 - 10:00:02 PDT
