Format of colvars.state

From: Hossein Mohammadiarani (
Date: Mon Aug 24 2015 - 12:53:14 CDT

Dear NAMD users/developers,

I am working on a metadynamics simulation to understand peptide folding in two collective variables. I notice that NAMD generates a colvars.state file which contains a lot of numbers and Hill information. I have two main questions about the colvars.state file:

1] After some brief information on CVs in the header, numbers appear in the three column format followed by zeros then followed by some finite values periodically. I am not sure what each of these numbers represents. I could not find information on the format of this file although users guide has a brief description about it in the output files.

2] Toward the end in colvars.state file, hill data is expressed like below:

hill {
  step 26215000
  weight 1.00000000000000e-01
  centers 1.42013145758478e+01
  widths 2.00000000000000e-01

The question is why the step begins from somewhere in the middle of the simulation but not from the start of simulation.

I would be grateful if someone can help clarify these doubts.

Thank you


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