On Wed, Sep 09, 2015, Brittany Boykin wrote:
> >
> > I am using AMBER 14 to conduct QM/MM for a methyltransferase system. My
> > system is methylated on either nitrogen, NH1 or NH2. I am having trouble
> > with the qm-region in regards to charge error. The main problem in the
> > qm-region is the substrate ARG332. I've tried numerous orders of the
> > substrate in the qm-region (as shown below): Two different runs for
> > constant volume held.
> >
> > With these two different qm-regions with volume held constant, I am forced
> > to change the qm-region when pressure and temperature is held constant (see
> > below) due to charge error with original qm-region: Corresponds to one
> > above.
Have you equilibrated the system at constant pressure with just MM? Or, if
that is not possible, use ntp=1 with a large value of taup (10 ps?) to slow
down volume changes?
....dac
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Received on Thu Sep 10 2015 - 06:30:02 PDT
