[gmx-users] pull code: constraint forces

davide.ruffoni davide.ruffoni at email.it
Mon Mar 22 15:05:01 CET 2004

> >Hi, I'm trying to constraint the distance (with the pull code) between tw= 
> >o atoms that are part of the same molecule for which no bonds are const= 
> >rained. The problem is that the constraint force doesn't seem reliable.= 
> Which version are you using? 
I'm using 3.2 so now I'll try 3.2.1  
> There was a bug in 3.2.0, that has been fixed in 3.2.1. 
> What makes you thing the constraint force is not relaible? 
I got very large oscillations in the force values (from 10^-3 to 10^3 don't 
know unit) during the stretching of the molecule whereas I'd expect that the 
constraint force increases with the increasing of the distance between the two 
constrained atoms..; 
> Are you sure you want to use a constraint rate of 1 nm/ps? 
> That is extremely high. 
Ok, I'll try different rates; I started with 1 nm/ps to see how constraint 
> Berk. 
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