From: Salvatore Mario Cosseddu (S.M.Cosseddu_at_warwick.ac.uk)
Date: Fri Sep 07 2012 - 07:49:36 CDT
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:
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
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:31 CST