Nicolas Sapay wrote:
Hello everybody,
I'm trying to use a DPPC bilayers with charges from the Jacob Sonne et
al. study (Biophys J., 2007). The problem is that the authors have
defined a single group for the whole DPPC molecule. This allow them to
define new accurate charge for the head group atoms and the first atoms
of the acyl chains. It is a problem with Gromacs which tolerate only 32
atoms per group (When I try to minimize my system, I've got the error :
Max #atoms in a charge group...). In Gromacs, is it possible to defined
groups with a net charge different form an integer, like 0.026042? Would
it be a problem if I use PME? Note that the net charge of the molecule
is still zero, of course.
It would be possible, but as manual section 4.6.2 says, you now create
net dipole moments in your system. I can't think of a reason it
shouldn't be fairly easy to increase this maximum of 32.
Mark
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