From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Jun 22 2017 - 12:18:00 CDT
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
> connection with protein-ligand ABF beyond the tutorial
> thanks
> francesco pietra
>
>
> #############################################################
> # RESTRAINTS AND PMF
> #############################################################
>
>
> harmonic {
> colvars r
> forceConstant 0.0
> centers 27.6 # OK measured
> }
>
>
> harmonic {
> colvars Theta
> forceConstant 0.0
> centers 97.8
> }
>
>
> harmonic {
> colvars Phi
> forceConstant 0.0
> centers -9.2
> }
>
>
> harmonic {
> colvars Psi
> forceConstant 0.0
> centers 22.9
> }
>
>
> harmonic {
> colvars theta
> forceConstant 0.0
> centers 40.8
> }
>
>
> harmonic {
> colvars phi
> forceConstant 0.0
> centers -78.2
> }
>
-- 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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