[gmx-users] pull code: constraint forces

[davide.ruffoni]

Hi, I'm trying to constraint the distance (with the pull code) between two 
atoms that are part of the same molecule for which no bonds are constrained. 
The problem is that the constraint force doesn't seem reliable. Here is my 
pull.ppa file: 
 
; pull parameters 
verbose                = no 
runtype                = constraint 
group_1                = a_2587 
reference_group        = a_1 
reftype                = com 
reflag                 = 1 
pulldim                = N N Y 
constraint_direction   = 0 0 1 
constraint_rate        = 1 
 
Is it possible to constraint the distance between two atoms belonging to the 
same molecule and monitor the constrained force in this way? 
Thanks  
 
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music down just a little? Oh, that's much better. Yes. Fine, I can hear you 
now, Dimitri. Clear and plain and coming through fine. I'm coming through fine 
too, eh? Good. Then, well as you say, we're both coming through fine. Good. 
Well it's good that you're fine and I'm fine. I agree, it's great to be 
fine."  [Dr. Strangelove] 
  
  
 
 



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