Hi Jeroen,
Just set the charges to zero - then the program will automatically
detect it and use LJ-only loops everywhere.
Cheers,
Erik
On Aug 15, 2007, at 8:12 PM, van Bemmelen wrote:
Hi all,
As a side note: although I also have some trouble figuring out what
Nicolas Schmidt is exactly trying to do, I find the question "what
to do
to totally switch the electrostatics off?" to be quite intriguing.
It is
my understanding that when you simply set rcoulomb=0, this actually
means an infinite cutoff. This is only of real use with pbc=no when
simulating in vacuo.
So can it be done in standard GROMACS? Can you set the mdp-
parameters in
such a way, that GROMACS simply skips the electrostatics calculation
altogether, thereby saving valuable computer time in systems without
charges? Or will GROMACS simply detect that there are no charges
whatsoever in the system, and automatically skip all the Coulomb
calculations? Or will GROMACS always calculate the electrostatics,
even
if there are no charges present, and simply fill in zeroes for all
charges throughout the entire calculation?
Just being curious. :-)
Greetings,
Jeroen
Still: Though I thought I don't have to specify the
electrostatics-section since my molecule doesn't have any
charges (or
does it???), what to do to totally switch the electrostatics off?
You should be reading section 7.3 of the manual closely and
making these
choices actively, with reference to earlier in the manual
where needed.
You'll need to understand well how both this other software
and GROMACS
are doing the calculation in order to duplicate the ensemble
averages.
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