[gmx-users] Pulling error

[faride badalkhani]

Dear all,

I am very beginner in PMF calculations and I want to set up a
nanostructure-drug system for umbrella sampling. To define the unit cell I
used the -princ option in editconf command line,and then I changed the y
and z columns in an editor to fix the reaction coordinate in z direction.
However, I get the Distance of pull group 1 (14.294991 nm) is larger than
0.49 times the box size (14.586693) error. I increased the box vector along
the reaction coordinate but I got the same error. Do I need to increase the
x and y values, too?

Any help will be greatly appreciated.

Regards,
Farideh