**From:** Giacomo Fiorin (*giacomo.fiorin_at_gmail.com*)

**Date:** Thu Jun 22 2017 - 12:18:00 CDT

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Hi Francesco, fire up the Colvars module in VMD and load the same variable

definition used in the tutorial. You can use the "cv" command (examples:

"cv update" and "cv printframe") to get the numbers.

Giacomo

On Thu, Jun 22, 2017 at 1:01 PM, Francesco Pietra <chiendarret_at_gmail.com>

wrote:

*> Hi:
*

*> While r between centers of mass is OK, I would appreciate being directed
*

*> to vmd commands for getting Euler and polar angle equilibrium values in
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*> connection with protein-ligand ABF beyond the tutorial
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*> thanks
*

*> francesco pietra
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*>
*

*>
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*> #############################################################
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*> # RESTRAINTS AND PMF
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*> #############################################################
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*>
*

*>
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*> harmonic {
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*> colvars r
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*> forceConstant 0.0
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*> centers 27.6 # OK measured
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*> }
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*>
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*>
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*> harmonic {
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*> colvars Theta
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*> forceConstant 0.0
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*> centers 97.8
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*> }
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*>
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*>
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*> harmonic {
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*> colvars Phi
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*> forceConstant 0.0
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*> centers -9.2
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*> }
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*>
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*>
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*> harmonic {
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*> colvars Psi
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*> forceConstant 0.0
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*> centers 22.9
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*> }
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*>
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*>
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*> harmonic {
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*> colvars theta
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*> forceConstant 0.0
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*> centers 40.8
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*> }
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*>
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*>
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*> harmonic {
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*> colvars phi
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*> forceConstant 0.0
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*> centers -78.2
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*> }
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*>
*

-- Giacomo Fiorin Associate Professor of Research, Temple University, Philadelphia, PA Contractor, National Institutes of Health, Bethesda, MD http://goo.gl/Q3TBQU https://github.com/giacomofiorin

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