> > I tried to run constant volume simulation in sander on my system which
> > contains a oligomer of PMMA, CCl4 (solvent) and an AL203 suface on one end
> > of my simulation box. I kept my surface fixed usind ibelly option. When I
> > saw the out put, I see all the lines something like this.
> >
> > vlimit exceeded for step 1 ; vmax = 76.24084257546498
>
> You probably have some bad initial energies. Make sure the system is
> reasonably well minimized to begin with. Try a short MD simulation, setting
> ntpr=1 and look at the energies carefully.
Also I would try starting at 10-100K.
Bill Ross
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Received on Tue Oct 14 2003 - 23:53:01 PDT
