[MetaD; namd 2.9] Pmf output file problem once the CV boundaries are reached, even using "expandBoundaries on"

From: Salvatore Mario Cosseddu (S.M.Cosseddu_at_warwick.ac.uk)
Date: Fri Sep 07 2012 - 07:49:36 CDT

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

well-temperedMetaDPMF.png colvar.traj.png

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