Can I set a range to limit the ABF

From: Shen, Han (han.shen_at_bme.gatech.edu)
Date: Wed Apr 20 2011 - 10:24:46 CDT

Hi all, I have a question about how to set a range to limit the ABF application. Here is my distance file, which constrain the distance in 8-15. When the distance is larger than 20, I don't want to have ABF any more. Can I do that by adding some parameters or the "if" statement somewhere? Thanks in advance!

colvar {
   name AtomDistance
  
   width 0.1

   lowerboundary 8.0
   upperboundary 15.0

   lowerwallconstant 10.0
   upperwallconstant 0.2

   distance {
      group1 {
         atomnumbers { 1 5 7 }
      }
      group2 {
         atomnumbers { 342 344 346 }
      }
   }
}

-- 
Han Shen
Wallace H. Coulter Department of Biomedical Engineering
Georgia Institute of Technology and Emory University
Room 4165, M Building
Atlanta, GA 30332
770-676-8397

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