Hi,
If you express those as [intermolecular_interactions] then perhaps DD will
cope better because it understands that they are intended to be handled
separately. It doesn't matter that they are actually intramolecular!
Mark
On Tue., 2 Jul. 2019, 14:27 Daniel Bauer, wrote:
> Hello,
>
> I am
Hello,
I am trying to run a protein simulation consisting of ~100.000 atoms
(box dimensions: 8.8x8.8x9.4nm) on multiple mpi threads. For the
protein, I need to define a few distance restraints. Right now, these
are defined with harmonic bonds in the [ bond ] section of the protein:
[ bonds ]
