Hi,
I'm running MD on a 30x30x7,5nm system in which I pull two proteins
away from each other. I have successfully pulled them apart to 9.4nm.
But when I now use a
pull_init1 = 9.59
pull_start = no
pull_rate1 = 0
pull_dim = Y Y Y
At one point, I get the following error message :
Distance of pull group 1 (3.637819 nm) is larger than 0.49 times the
box size (13.774273).
The mdlib/pull.c code (l 329) shows that the 13.77423 value is ~ the
squared value of half the smallest box vector ( wouldn't it be clearer
to add a sqrt ?).
So I don't understand why I get the error message, especially now. If
maximum distance is the shortest box vector, I wouldn't have been able
to pull it to 9.59nm. And if each dimensions are treated separately, I
should not get this error as the Z component of the distance is less
than 1nm.
Any suggestions ?
Thanks !
Jonathan.
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