Re: Can I set a range to limit the ABF

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Apr 20 2011 - 11:25:44 CDT

Hello, you set the upperBoundary to 15, so you don't have ABF any more even
above 15. You will just have the boundary force of 0.2 kcal/mol/Å^2 (a
little small, if you ask me) that brings back the distance under 15. But
ABF will not collect data or apply forces to any distance above 15.

Giacomo

---- ----
  Giacomo Fiorin - Postdoctoral Researcher
  ICMS - Institute for Computational Molecular Science - Temple University
  1900 N 12 th Street, Philadelphia, PA 19122
  giacomo.fiorin_at_temple.edu
---- ----

On Wed, Apr 20, 2011 at 11:24 AM, Shen, Han <han.shen_at_bme.gatech.edu> wrote:

> 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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