From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Sep 07 2012 - 11:38:08 CDT
Hello Salvatore, what is your configuration file? Send it off list if
you'd like to.
On Fri, Sep 7, 2012 at 8:49 AM, Salvatore Mario Cosseddu <
> Dear all,
> I'm using namd2.9 colvar module for metaD calculations.
> Once the colvars exceed the boundaries set in the input file, the output
> file does not adjust the grid size, even using "expandBoundaries on"
> Everything worked fine using version 2.8, the problem started with version
> 2.9. I'm attaching an example of PMF and the trajectories of che CVs (in
> that case well-tempered MetaD, the boundaries are:
> CV1: 2.1-15
> CV2: 0.5 - 7.1 exceeded to over 8)
> I'm thinking to rebuild the PMF from the gaussian trajectories, but I'd
> like to let you know this problem in advance, in order to avoid wasting
> time in the case of a deeper problem.
> Regards, and thanks again for your work and help
> Salvatore Cosseddu
> PhD student
> Centre for Scientific Computing and School of Engineering
> University of Warwick
> Coventry CV4 7AL
> United Kingdom
> email: S.M.Cosseddu_at_warwick.ac.uk
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