[gmx-users] pull code: constraint forces

Berk Hess gmx3 at hotmail.com
Tue Mar 23 12:23:01 CET 2004

> > What makes you thing the constraint force is not rel=
>aible? 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..;

I answered yesterday, but somehow my mail did not arrive.

I assume you mean -10^3 and not 10^-3.
Fluctuations of 100 or 1000 kJ/mol nm are quite normal,
it just means that you need to pull very slowly to obtain
enough statistics to see the underlying profile.


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