From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed May 02 2012 - 11:38:18 CDT
Hello Yi, first of all, "targets" is not a keyword as you will notice from
quickly browsing the user's guide. "targetCenters" is, and it gets the
centers for multiple colvars, not different centers for the same colvar.
If you want to do consecutive runs, you can use targetNumStages, to do
several intermediate discrete steps between where your centers are and
where your targets are. But all of your stages have to have the same
targetNumSteps, which is going to be only one number (either 40000 or
90000).
Everything is explained in more detail here (3rd result after you Google
some of the keywords you mentioned):
http://www.ks.uiuc.edu/Research/namd/2.7/ug/node50.html#SECTION000123700000000000000
On Wed, May 2, 2012 at 9:52 AM, Wang Yi <dexterwy_at_gmail.com> wrote:
> Hi NAMDers,
>
> I have one confusion about using multiple targets in the harmonic block of
> ColVar. It's probably been answered before, but I can't find related
> messages through google.
>
> Say I set two targets at "targets 4.0 13.0" and I want the first target to
> be reached in 40000 steps, and the second to be reached in 90000 steps. The
> total number of steps will be 130000 steps.
> For the "targetsNumSteps" entry, should I put "40000 90000" or "40000
> 130000"?
>
> Thanks and best regards,
>
> ___________________________
>
> Yi (Yves) Wang
> Duke University
>
>
>
>
>
>
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:21:29 CST