[gmx-users] position restraints

[David L. Bostick]

use constraints=none

As long as you have #defined the position restraints.

David

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David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165 
Program in Molecular and Cellular Biophysics 
UNC-Chapel Hill					
CB #3255 Phillips Hall				dbostick at physics.unc.edu	
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick	
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On Thu, 14 Mar 2002, hugo verli wrote:

> Hi,
> 
> I have a doubt about position restraints. 
> First, in the posre.itp, what is the unity of the fx, fy and fz forces? J, kJ or
> something different?
> Second, I want to make position restraints in minimization process. So I used:
> 
> define = -DPOSRE
> 
> I need to use 
> 
> constraints = hbonds, all-bonds, h-angles or all-angles (and so I should use a
> constraint_algorithm, ok?)
> 
> or I can use 
> 
> constraints = none ?
> 
> Thanks very much for any help and sorry if my questions are too obvious.
> 
> 
> Hugo.
> 
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