Finally I had more time to look into this. My impression is that the
constraint-pulling is somewhat buggy and it only works truly with
'pull_geometry = distance', the other two options (direction or
position) are more or less broken. I tested GMX 4.0.7 and 4.6.5 and got
similar results.
Test sy
Hi Thomas -
I would also expect that it works the same way as before and as
described in the manual. However, thus far I am not very successful.
The main application of the "constraint" option is probably to
automatically get evenly spaced windows during pulling, but I am not
able to achieve this.
Hi,
I never used the pull-code with GMX 4.5.x or 4.6.x,but I would assume
that it'sthe same as in 4.0.x:
'Umbrella': Due to the harmonic potential the force and the distance
between the two particles will fluctuate.
'Constraint': Only the force will fluctuate. The (relative) distance
between th
Could anyone please explain the difference between how "umbrella" and
"constaint" options in the pulling code work. Based on the manual, I
expect that the only difference
is that umbrella used harmonic potential to bind pulled group to the
reference group (point), while "constraint" uses shake algo
