[gmx-users] pull code with pbc=full
gmx3 at hotmail.com
Thu Feb 17 13:52:02 CET 2005
>Does anyone know if it is possible to run the pull code using pbc=full?
The problem with this is that with pbc=full it is in general impossible to
define the center of mass of part of a molecule.
If your pull groups consist of single charge groups there is surely no
If not, you should make sure that you pull groups do not extend over
the boundary of the box.
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