Thanks for your response, Professor.
> > EWALD BOMB in subroutine ewald_list
> > volume of ucell too big, too many subcells
> > list grid memory needs to be reallocated, restart sander
>
> This is generally a symptom of deeper errors. You need to make sure that
> your energies are stable, that you have equilibrated to 300K with constnat
> volume, and that your value of taup is not too small.
I have checked the energy terms and they are stable even that I didn't
run constanst volume beforehand. And I have used the
default value 1.0 for taup. In fact, the temperature I used is 500K with
constant pressure. Is that necessary to run constant volume to
equilibrate to 500K before I perform constant pressure? I am confused.
>
> If these don't help, please provide more information, including how big
> your system is, what version of amber you are using, and as many details
> as you can about what is going on.
>
I am using AMBER7. There is 90 residues and 5367 waters. And the
solvatebox is done by leap using solvateBox mypdb WATBOX216 10 0.8.
Thanks again,
Sichun
Received on Mon Feb 17 2003 - 11:16:25 PST
