[gmx-users] Umbrella sampling with large pulling distance (larger than half of the box size)

[Thomas Schlesier]

Look for
pull_geometry = direction_periodic
This should solve the problem.

Greetings
Thomas


Am 20.03.2013 12:00, schrieb gmx-users-request at gromacs.org:
> Dear all,
>
> I want to use Umbrella sampling method to calculate the potential of
> mean force. Unfortunately, the distance of my two groups is very large
> (about 10nm, larger than the half of simulation box size 16nm).
> Without increasing the box size (too large!!), is there any ideas to
> solve this problem?
>
> In another way, is it possible to modify the pulling code (pull.c) to
> force the umbrella sampling method only calculate the distance of the
> groups in the box but not the periodic image?